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data_fl134tw351_compound3

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H58 Ge Mo O4 S2'
_chemical_formula_sum            'C55 H58 Ge Mo O4 S2'
_chemical_formula_weight         1015.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8239(2)
_cell_length_b                   13.6512(2)
_cell_length_c                   23.5101(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.3022(6)
_cell_angle_gamma                90
_cell_volume                     4793.06(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3852
_cell_measurement_theta_min      21.35
_cell_measurement_theta_max      71.42

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    4.083
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4974
_exptl_absorpt_correction_T_max  0.6897
_exptl_absorpt_process_details   'TWINABS V2012/1 (Sheldrick, 2012)'

_exptl_special_details           
; 
A red block with approximate orthogonal dimensions 0.181 x 0.109 x 0.102mm3 
was placed and optically centered on the Bruker Duo(1) APEXII CCD diffractometer 
at -183°C. The initial unit cell was indexed using a least-squares analysis 
of a random set of reflections collected from three series of 0.5° wide  
omega-scans, 10 seconds per frame, and 30 frames per series that were well 
distributed in reciprocal space. Thirteen omega and phi-scan data frame series 
were collected [CuKa] with 0.5° wide scans and variable frame times based upon 
diffraction angle. The crystal to detector distance was 4.96cm, thus providing 
a nearly complete sphere of data with processing to 2ThetaMax=144.67°. 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9147
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.959
_diffrn_reflns_theta_max         71.477
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9147
_reflns_number_gt                7795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. These statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Apex2 (2013.6-2) (Bruker, 2013)'
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 

Structural determination and Refinement:

All crystallographic calculations were performed on an iMac with an Intel Core i7 2.80GHz processor and 8GB of extended memory at 1067MHz DDR3. Data collected were corrected for Lorentz and polarization effects with Saint1 and absorption using Blessing's method and merged as incorporated with the program Sadabs2,3. The SHELXTL4 program package was now implemented to determine based upon intensity statistics, the centrosymmetric monoclinic space group P21/c (no. 14). The structure was determined by direct methods with a majority of the non-hydrogen atoms from the molecule of interest being located directly using the program XT5. Refinement of the structure was achieved using the program XL6. Difference-Fourier least-squares refinement cycles were required to locate the remaining non-hydrogen atoms. Refinement converged to approximately RF=15% for all observed data. It was evident from the outset that the structure possessed more than a single domain when examining the individual frames so reflections were thresholded in APEX1 and these reflections were input into Cellnow7 that determined the twin relationship between the two components and generated the orientation matrices for the components and output a useable multiple matrice input file for the integration program SAINT1. Saint was run five times using the output optimized merged matrix file from the previous run. Data collected were now corrected for absorption using TWINABS2,3,8 and Blessing's method and merged generating both HKLF4 and HKLF5 files. Convergence of the structure proceeded quickly using both the HKLF5 and HKLF4 files. All of the full occupancy non-hydrogen atoms were refined anisotropically and using the HKLF5 determined the percentage of the two domains being present as follows: major:minor component 0.53:0.47 as indicated from the batch scale factor. Since the structure slightly better with the HKLF5 file it was completed this way. All of the hydrogen atoms were idealized throughout the final convergence cycles.  The final structure was refi
  

References:

1.	Bruker (2010) SMART APEX (2012-10.6) and (2012) SAINT (Version 8.27a). Bruker AXS Inc., Madison, Wisconsin, USA.

2.	An Empirical Correction for Absorption Anisotropy, Blessing, R. H. (1995). Acta Cryst., A51, 33-38.

3.	Sheldrick, G.M., SADABS (2012/1) 'Siemens Area Detector Absorption Correction' Universität Göttingen: Göttingen, Germany.

4.	Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.

5.	Sheldrick, G. M., (1997). SHELXS97. Universität Göttingen: Göttingen, Germany.

6.	Sheldrick, G. M., SHELXL2013/4 structure refined program - unpublished.

7.	Sheldrick, G.M., CELLNOW, Twin matrix determination program, Universität Göttingen: Göttingen, Germany, Version 2008/3.

8.	Sheldrick, G.M., TWINABS Version 2012/1'An Empirical Correction for Absorption Anisotropy applied to Twinned crystals'. Universität Göttingen: Göttingen, Germany.  

 JC Fettinger

 Refined as a 2-component twin.

 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1071P)²+3.1223P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9147
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.15148(2) 0.47293(2) 0.88898(2) 0.02689(17) Uani 1 1 d . . . . .
Ge1 Ge 0.27003(3) 0.49373(3) 0.82930(2) 0.02687(18) Uani 1 1 d . . . . .
S1 S 0.31318(6) 0.53936(6) 0.93500(4) 0.0230(2) Uani 1 1 d . . . . .
S2 S 0.26496(6) 0.34029(6) 0.87777(4) 0.0240(2) Uani 1 1 d . . . . .
C1 C 0.0945(3) 0.5944(4) 0.90209(19) 0.0403(10) Uani 1 1 d . . . . .
O1 O 0.0605(3) 0.6699(3) 0.90301(16) 0.0538(9) Uani 1 1 d . . . . .
C2 C 0.0373(3) 0.4001(4) 0.86082(18) 0.0382(10) Uani 1 1 d . . . . .
O2 O -0.0316(2) 0.3614(3) 0.84363(15) 0.0542(10) Uani 1 1 d . . . . .
C3 C 0.1013(3) 0.5298(3) 0.80880(19) 0.0320(9) Uani 1 1 d . . . . .
O3 O 0.0621(2) 0.5683(2) 0.76340(13) 0.0407(7) Uani 1 1 d . . . . .
C4 C 0.3138(2) 0.6703(3) 0.94526(16) 0.0234(7) Uani 1 1 d . . . . .
O4 O 0.1698(2) 0.4108(3) 0.98179(13) 0.0404(7) Uani 1 1 d . . . . .
C5 C 0.3230(2) 0.7355(3) 0.90178(16) 0.0246(7) Uani 1 1 d . . . . .
C6 C 0.3182(3) 0.8365(3) 0.91141(17) 0.0267(8) Uani 1 1 d . . . . .
H6 H 0.3226 0.8812 0.8815 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3072(3) 0.8722(3) 0.96379(18) 0.0294(8) Uani 1 1 d . . . . .
H7 H 0.3021 0.9406 0.9693 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3036(3) 0.8064(3) 1.00788(17) 0.0288(8) Uani 1 1 d . . . . .
H8 H 0.2977 0.8308 1.0442 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3085(2) 0.7055(3) 1.00032(16) 0.0246(7) Uani 1 1 d . . . . .
C10 C 0.3424(3) 0.7065(3) 0.84587(16) 0.0235(7) Uani 1 1 d . . . . .
C11 C 0.4287(3) 0.6736(3) 0.85066(16) 0.0246(7) Uani 1 1 d . . . . .
C12 C 0.4500(3) 0.6603(3) 0.79804(17) 0.0272(8) Uani 1 1 d . . . . .
H12 H 0.5085 0.6389 0.8010 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3875(3) 0.6776(3) 0.74127(17) 0.0299(8) Uani 1 1 d . . . . .
C14 C 0.3021(3) 0.7078(3) 0.73729(17) 0.0309(8) Uani 1 1 d . . . . .
H14 H 0.2585 0.7175 0.6987 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2787(3) 0.7244(3) 0.78929(16) 0.0264(8) Uani 1 1 d . . . . .
C16 C 0.4997(3) 0.6551(3) 0.91055(17) 0.0274(8) Uani 1 1 d . . . . .
H16A H 0.5588 0.6550 0.9055 0.041 Uiso 1 1 calc R U . . .
H16B H 0.4891 0.5915 0.9263 0.041 Uiso 1 1 calc R U . . .
H16C H 0.4976 0.7069 0.9389 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4137(3) 0.6668(3) 0.68513(19) 0.0368(10) Uani 1 1 d . . . . .
H17A H 0.3898 0.6050 0.6649 0.055 Uiso 1 1 calc R U . . .
H17B H 0.4791 0.6666 0.6964 0.055 Uiso 1 1 calc R U . . .
H17C H 0.3891 0.7216 0.6578 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1865(3) 0.7627(3) 0.78230(18) 0.0328(9) Uani 1 1 d . . . . .
H18A H 0.1686 0.7405 0.8163 0.049 Uiso 1 1 calc R U . . .
H18B H 0.1437 0.7381 0.7446 0.049 Uiso 1 1 calc R U . . .
H18C H 0.1871 0.8345 0.7814 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3177(3) 0.6446(3) 1.05512(16) 0.0255(7) Uani 1 1 d . . . . .
C20 C 0.2473(3) 0.6370(3) 1.07946(16) 0.0267(8) Uani 1 1 d . . . . .
C21 C 0.2654(3) 0.5942(3) 1.13670(17) 0.0295(8) Uani 1 1 d . . . . .
H21 H 0.2181 0.5884 1.1530 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3497(3) 0.5603(3) 1.17031(17) 0.0313(8) Uani 1 1 d . . . . .
C23 C 0.4179(3) 0.5668(3) 1.14520(17) 0.0296(8) Uani 1 1 d . . . . .
H23 H 0.4757 0.5425 1.1672 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4032(3) 0.6086(3) 1.08802(16) 0.0259(7) Uani 1 1 d . . . . .
C25 C 0.1544(3) 0.6724(3) 1.04713(18) 0.0320(8) Uani 1 1 d . . . . .
H25A H 0.1566 0.7267 1.0203 0.048 Uiso 1 1 calc R U . . .
H25B H 0.1270 0.6951 1.0766 0.048 Uiso 1 1 calc R U . . .
H25C H 0.1186 0.6188 1.0233 0.048 Uiso 1 1 calc R U . . .
C26 C 0.3675(4) 0.5206(4) 1.2330(2) 0.0416(11) Uani 1 1 d . . . . .
H26A H 0.3428 0.5656 1.2559 0.062 Uiso 1 1 calc R U . . .
H26B H 0.4322 0.5142 1.2532 0.062 Uiso 1 1 calc R U . . .
H26C H 0.3391 0.4563 1.2306 0.062 Uiso 1 1 calc R U . . .
C27 C 0.4811(3) 0.6186(3) 1.06527(17) 0.0297(8) Uani 1 1 d . . . . .
H27A H 0.5370 0.6067 1.0984 0.044 Uiso 1 1 calc R U . . .
H27B H 0.4819 0.6848 1.0494 0.044 Uiso 1 1 calc R U . . .
H27C H 0.4752 0.5706 1.0331 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2220(2) 0.2379(3) 0.82915(16) 0.0232(7) Uani 1 1 d . . . . .
C32 C 0.2307(3) 0.1464(3) 0.85877(16) 0.0262(8) Uani 1 1 d . . . . .
C33 C 0.1942(3) 0.0633(3) 0.82582(18) 0.0316(8) Uani 1 1 d . . . . .
H33 H 0.1985 0.0024 0.8461 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1517(3) 0.0670(3) 0.76413(18) 0.0315(8) Uani 1 1 d . . . . .
H34 H 0.1253 0.0099 0.7424 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1483(3) 0.1558(3) 0.73460(18) 0.0313(8) Uani 1 1 d . . . . .
H35 H 0.1215 0.1581 0.6920 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1832(3) 0.2418(3) 0.76568(16) 0.0260(8) Uani 1 1 d . . . . .
C37 C 0.2837(3) 0.1360(3) 0.92413(17) 0.0258(7) Uani 1 1 d . . . . .
C38 C 0.3768(3) 0.1256(3) 0.94072(17) 0.0266(8) Uani 1 1 d . . . . .
C39 C 0.4271(3) 0.1138(3) 1.00097(17) 0.0293(8) Uani 1 1 d . . . . .
H39 H 0.4903 0.1080 1.0121 0.035 Uiso 1 1 calc R U . . .
C40 C 0.3870(3) 0.1104(3) 1.04572(17) 0.0296(8) Uani 1 1 d . . . . .
C41 C 0.2942(3) 0.1178(3) 1.02796(17) 0.0307(8) Uani 1 1 d . . . . .
H41 H 0.2658 0.1140 1.0578 0.037 Uiso 1 1 calc R U . . .
C42 C 0.2418(3) 0.1306(3) 0.96826(18) 0.0305(8) Uani 1 1 d . . . . .
C43 C 0.4234(3) 0.1279(3) 0.89404(18) 0.0327(9) Uani 1 1 d . . . . .
H43A H 0.4881 0.1212 0.9140 0.049 Uiso 1 1 calc R U . . .
H43B H 0.4106 0.1902 0.8722 0.049 Uiso 1 1 calc R U . . .
H43C H 0.4016 0.0736 0.8656 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4436(3) 0.0997(3) 1.11112(17) 0.0335(9) Uani 1 1 d . . . . .
H44A H 0.5070 0.1071 1.1152 0.050 Uiso 1 1 calc R U . . .
H44B H 0.4339 0.0348 1.1256 0.050 Uiso 1 1 calc R U . . .
H44C H 0.4268 0.1502 1.1350 0.050 Uiso 1 1 calc R U . . .
C45 C 0.1416(3) 0.1385(4) 0.9504(2) 0.0425(10) Uani 1 1 d . . . . .
H45A H 0.1241 0.1397 0.9866 0.064 Uiso 1 1 calc R U . . .
H45B H 0.1139 0.0821 0.9254 0.064 Uiso 1 1 calc R U . . .
H45C H 0.1216 0.1990 0.9274 0.064 Uiso 1 1 calc R U . . .
C46 C 0.1799(3) 0.3316(3) 0.72797(15) 0.0259(8) Uani 1 1 d . . . . .
C47 C 0.0973(3) 0.3759(3) 0.69823(18) 0.0320(8) Uani 1 1 d . . . . .
C48 C 0.0936(3) 0.4517(3) 0.65745(19) 0.0364(9) Uani 1 1 d . . . . .
H48 H 0.0378 0.4827 0.6376 0.044 Uiso 1 1 calc R U . . .
C49 C 0.1694(3) 0.4829(3) 0.64517(19) 0.0364(10) Uani 1 1 d . . . . .
C50 C 0.2498(3) 0.4379(3) 0.67519(17) 0.0322(9) Uani 1 1 d . . . . .
H50 H 0.3022 0.4596 0.6677 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2572(3) 0.3618(3) 0.71605(17) 0.0301(8) Uani 1 1 d . . . . .
C52 C 0.0119(3) 0.3446(3) 0.70777(19) 0.0358(9) Uani 1 1 d . . . . .
H52A H -0.0257 0.4022 0.7063 0.054 Uiso 1 1 calc R U . . .
H52B H 0.0260 0.3128 0.7472 0.054 Uiso 1 1 calc R U . . .
H52C H -0.0201 0.2985 0.6760 0.054 Uiso 1 1 calc R U . . .
C53 C 0.1620(4) 0.5638(4) 0.6000(2) 0.0475(12) Uani 1 1 d . . . . .
H53A H 0.1331 0.5385 0.5591 0.071 Uiso 1 1 calc R U . . .
H53B H 0.2220 0.5880 0.6038 0.071 Uiso 1 1 calc R U . . .
H53C H 0.1261 0.6176 0.6077 0.071 Uiso 1 1 calc R U . . .
C54 C 0.3462(3) 0.3122(3) 0.74507(18) 0.0334(9) Uani 1 1 d . . . . .
H54A H 0.3905 0.3395 0.7286 0.050 Uiso 1 1 calc R U . . .
H54B H 0.3399 0.2417 0.7368 0.050 Uiso 1 1 calc R U . . .
H54C H 0.3660 0.3232 0.7887 0.050 Uiso 1 1 calc R U . . .
C61 C 0.0931(4) 0.3934(4) 1.0008(2) 0.0479(12) Uani 1 1 d . . . . .
H61A H 0.0628 0.3317 0.9831 0.058 Uiso 1 1 calc R U . . .
H61B H 0.0497 0.4479 0.9878 0.058 Uiso 1 1 calc R U . . .
C62 C 0.1275(4) 0.3866(4) 1.0677(2) 0.0539(13) Uani 1 1 d . . . . .
H62A H 0.0891 0.3439 1.0828 0.065 Uiso 1 1 calc R U . . .
H62B H 0.1318 0.4520 1.0866 0.065 Uiso 1 1 calc R U . . .
C63 C 0.2214(4) 0.3407(4) 1.0795(2) 0.0480(12) Uani 1 1 d . . . . .
H63A H 0.2628 0.3596 1.1197 0.058 Uiso 1 1 calc R U . . .
H63B H 0.2177 0.2684 1.0769 0.058 Uiso 1 1 calc R U . . .
C64 C 0.2515(3) 0.3831(3) 1.0297(2) 0.0391(10) Uani 1 1 d . . . . .
H64A H 0.2902 0.4411 1.0444 0.047 Uiso 1 1 calc R U . . .
H64B H 0.2853 0.3338 1.0151 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C3 1.949(4) . ?
Mo1 C1 1.960(5) . ?
Mo1 C2 1.975(5) . ?
Mo1 O4 2.269(3) . ?
Mo1 S1 2.5902(10) . ?
Mo1 S2 2.6240(9) . ?
Mo1 Ge1 2.7034(5) . ?
Ge1 S2 2.3986(10) . ?
Ge1 S1 2.4305(9) . ?
S1 C4 1.803(4) . ?
S2 C31 1.791(4) . ?
C1 O1 1.166(6) . ?
C2 O2 1.157(5) . ?
C3 O3 1.168(5) . ?
C4 C5 1.399(5) . ?
C4 C9 1.409(5) . ?
O4 C61 1.445(5) . ?
O4 C64 1.456(6) . ?
C5 C6 1.403(5) . ?
C5 C10 1.498(4) . ?
C6 C7 1.388(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(5) . ?
C8 H8 0.9500 . ?
C9 C19 1.499(5) . ?
C10 C15 1.400(5) . ?
C10 C11 1.407(5) . ?
C11 C12 1.398(5) . ?
C11 C16 1.504(5) . ?
C12 C13 1.394(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(6) . ?
C13 C17 1.516(5) . ?
C14 C15 1.409(5) . ?
C14 H14 0.9500 . ?
C15 C18 1.507(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.406(5) . ?
C19 C20 1.415(5) . ?
C20 C21 1.407(5) . ?
C20 C25 1.495(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(5) . ?
C22 C26 1.506(6) . ?
C23 C24 1.407(5) . ?
C23 H23 0.9500 . ?
C24 C27 1.504(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.414(5) . ?
C31 C36 1.415(5) . ?
C32 C33 1.388(6) . ?
C32 C37 1.494(5) . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(5) . ?
C35 H35 0.9500 . ?
C36 C46 1.503(5) . ?
C37 C38 1.401(5) . ?
C37 C42 1.406(5) . ?
C38 C39 1.386(6) . ?
C38 C43 1.511(5) . ?
C39 C40 1.397(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(6) . ?
C40 C44 1.509(6) . ?
C41 C42 1.385(6) . ?
C41 H41 0.9500 . ?
C42 C45 1.504(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.399(6) . ?
C46 C51 1.405(5) . ?
C47 C48 1.398(6) . ?
C47 C52 1.503(6) . ?
C48 C49 1.390(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(7) . ?
C49 C53 1.511(6) . ?
C50 C51 1.393(6) . ?
C50 H50 0.9500 . ?
C51 C54 1.506(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.487(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.550(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.517(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Mo1 C1 75.73(17) . . ?
C3 Mo1 C2 80.85(18) . . ?
C1 Mo1 C2 93.5(2) . . ?
C3 Mo1 O4 163.96(14) . . ?
C1 Mo1 O4 94.84(15) . . ?
C2 Mo1 O4 86.91(15) . . ?
C3 Mo1 S1 107.16(13) . . ?
C1 Mo1 S1 94.61(15) . . ?
C2 Mo1 S1 169.81(15) . . ?
O4 Mo1 S1 86.26(8) . . ?
C3 Mo1 S2 104.55(12) . . ?
C1 Mo1 S2 164.86(15) . . ?
C2 Mo1 S2 101.52(14) . . ?
O4 Mo1 S2 87.96(9) . . ?
S1 Mo1 S2 70.69(3) . . ?
C3 Mo1 Ge1 65.60(12) . . ?
C1 Mo1 Ge1 115.27(14) . . ?
C2 Mo1 Ge1 126.43(12) . . ?
O4 Mo1 Ge1 130.43(8) . . ?
S1 Mo1 Ge1 54.61(2) . . ?
S2 Mo1 Ge1 53.49(2) . . ?
S2 Ge1 S1 77.31(3) . . ?
S2 Ge1 Mo1 61.56(2) . . ?
S1 Ge1 Mo1 60.32(2) . . ?
C4 S1 Ge1 112.22(12) . . ?
C4 S1 Mo1 111.32(12) . . ?
Ge1 S1 Mo1 65.06(2) . . ?
C31 S2 Ge1 116.33(12) . . ?
C31 S2 Mo1 118.35(12) . . ?
Ge1 S2 Mo1 64.95(2) . . ?
O1 C1 Mo1 171.8(4) . . ?
O2 C2 Mo1 176.9(5) . . ?
O3 C3 Mo1 170.9(3) . . ?
C5 C4 C9 120.4(3) . . ?
C5 C4 S1 122.0(3) . . ?
C9 C4 S1 117.5(3) . . ?
C61 O4 C64 109.8(3) . . ?
C61 O4 Mo1 120.4(3) . . ?
C64 O4 Mo1 129.8(2) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C10 125.0(3) . . ?
C6 C5 C10 116.0(3) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 118.5(3) . . ?
C8 C9 C19 115.6(3) . . ?
C4 C9 C19 125.6(3) . . ?
C15 C10 C11 120.5(3) . . ?
C15 C10 C5 119.7(3) . . ?
C11 C10 C5 119.3(3) . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 C16 118.8(3) . . ?
C10 C11 C16 122.3(3) . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 C17 120.7(4) . . ?
C12 C13 C17 120.4(4) . . ?
C13 C14 C15 121.3(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 118.9(4) . . ?
C10 C15 C18 122.1(3) . . ?
C14 C15 C18 119.0(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.6(3) . . ?
C24 C19 C9 118.0(3) . . ?
C20 C19 C9 121.5(3) . . ?
C21 C20 C19 118.6(4) . . ?
C21 C20 C25 118.4(3) . . ?
C19 C20 C25 123.0(3) . . ?
C22 C21 C20 122.5(4) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 118.1(3) . . ?
C21 C22 C26 120.7(4) . . ?
C23 C22 C26 121.1(4) . . ?
C22 C23 C24 121.6(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 119.5(3) . . ?
C19 C24 C27 121.7(3) . . ?
C23 C24 C27 118.7(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C36 119.4(3) . . ?
C32 C31 S2 114.8(3) . . ?
C36 C31 S2 125.7(3) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 C37 119.0(3) . . ?
C31 C32 C37 121.4(3) . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 118.8(4) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 121.9(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.6(3) . . ?
C35 C36 C46 116.5(3) . . ?
C31 C36 C46 124.9(3) . . ?
C38 C37 C42 119.9(4) . . ?
C38 C37 C32 118.5(3) . . ?
C42 C37 C32 121.5(4) . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 C43 119.5(4) . . ?
C37 C38 C43 121.1(3) . . ?
C38 C39 C40 121.6(4) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C41 C40 C39 117.9(4) . . ?
C41 C40 C44 121.7(3) . . ?
C39 C40 C44 120.4(4) . . ?
C42 C41 C40 122.1(3) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C37 119.0(4) . . ?
C41 C42 C45 121.0(3) . . ?
C37 C42 C45 120.0(4) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 120.3(4) . . ?
C47 C46 C36 119.5(3) . . ?
C51 C46 C36 119.5(4) . . ?
C48 C47 C46 118.9(4) . . ?
C48 C47 C52 118.4(4) . . ?
C46 C47 C52 122.6(4) . . ?
C49 C48 C47 121.6(4) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 C48 118.1(4) . . ?
C50 C49 C53 122.0(4) . . ?
C48 C49 C53 119.9(4) . . ?
C49 C50 C51 122.6(4) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C46 118.4(4) . . ?
C50 C51 C54 120.0(4) . . ?
C46 C51 C54 121.6(4) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C61 C62 106.6(4) . . ?
O4 C61 H61A 110.4 . . ?
C62 C61 H61A 110.4 . . ?
O4 C61 H61B 110.4 . . ?
C62 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 C63 102.1(4) . . ?
C61 C62 H62A 111.4 . . ?
C63 C62 H62A 111.4 . . ?
C61 C62 H62B 111.4 . . ?
C63 C62 H62B 111.4 . . ?
H62A C62 H62B 109.2 . . ?
C64 C63 C62 103.6(4) . . ?
C64 C63 H63A 111.0 . . ?
C62 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
C62 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
O4 C64 C63 105.7(4) . . ?
O4 C64 H64A 110.6 . . ?
C63 C64 H64A 110.6 . . ?
O4 C64 H64B 110.6 . . ?
C63 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 S1 C4 C5 -23.0(4) . . . . ?
Mo1 S1 C4 C5 -93.8(3) . . . . ?
Ge1 S1 C4 C9 159.7(3) . . . . ?
Mo1 S1 C4 C9 89.0(3) . . . . ?
C9 C4 C5 C6 -6.1(6) . . . . ?
S1 C4 C5 C6 176.7(3) . . . . ?
C9 C4 C5 C10 170.7(4) . . . . ?
S1 C4 C5 C10 -6.5(5) . . . . ?
C4 C5 C6 C7 1.9(6) . . . . ?
C10 C5 C6 C7 -175.2(4) . . . . ?
C5 C6 C7 C8 2.0(6) . . . . ?
C6 C7 C8 C9 -1.6(6) . . . . ?
C7 C8 C9 C4 -2.5(6) . . . . ?
C7 C8 C9 C19 171.1(4) . . . . ?
C5 C4 C9 C8 6.4(6) . . . . ?
S1 C4 C9 C8 -176.3(3) . . . . ?
C5 C4 C9 C19 -166.5(4) . . . . ?
S1 C4 C9 C19 10.8(5) . . . . ?
C4 C5 C10 C15 115.4(4) . . . . ?
C6 C5 C10 C15 -67.7(5) . . . . ?
C4 C5 C10 C11 -73.0(5) . . . . ?
C6 C5 C10 C11 103.9(4) . . . . ?
C15 C10 C11 C12 0.7(5) . . . . ?
C5 C10 C11 C12 -170.9(3) . . . . ?
C15 C10 C11 C16 178.9(3) . . . . ?
C5 C10 C11 C16 7.3(5) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C16 C11 C12 C13 -179.1(4) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C11 C12 C13 C17 177.3(4) . . . . ?
C12 C13 C14 C15 2.2(6) . . . . ?
C17 C13 C14 C15 -175.7(4) . . . . ?
C11 C10 C15 C14 0.8(5) . . . . ?
C5 C10 C15 C14 172.4(3) . . . . ?
C11 C10 C15 C18 -178.0(4) . . . . ?
C5 C10 C15 C18 -6.5(5) . . . . ?
C13 C14 C15 C10 -2.3(6) . . . . ?
C13 C14 C15 C18 176.6(4) . . . . ?
C8 C9 C19 C24 -101.4(4) . . . . ?
C4 C9 C19 C24 71.8(5) . . . . ?
C8 C9 C19 C20 68.0(5) . . . . ?
C4 C9 C19 C20 -118.9(4) . . . . ?
C24 C19 C20 C21 0.8(5) . . . . ?
C9 C19 C20 C21 -168.3(3) . . . . ?
C24 C19 C20 C25 -179.3(4) . . . . ?
C9 C19 C20 C25 11.5(6) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C25 C20 C21 C22 -179.2(4) . . . . ?
C20 C21 C22 C23 -1.8(6) . . . . ?
C20 C21 C22 C26 176.3(4) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C26 C22 C23 C24 -176.5(4) . . . . ?
C20 C19 C24 C23 -1.0(5) . . . . ?
C9 C19 C24 C23 168.5(3) . . . . ?
C20 C19 C24 C27 -177.6(3) . . . . ?
C9 C19 C24 C27 -8.0(5) . . . . ?
C22 C23 C24 C19 -0.1(6) . . . . ?
C22 C23 C24 C27 176.5(4) . . . . ?
Ge1 S2 C31 C32 172.1(2) . . . . ?
Mo1 S2 C31 C32 -113.5(3) . . . . ?
Ge1 S2 C31 C36 -6.6(4) . . . . ?
Mo1 S2 C31 C36 67.7(3) . . . . ?
C36 C31 C32 C33 -5.5(5) . . . . ?
S2 C31 C32 C33 175.6(3) . . . . ?
C36 C31 C32 C37 170.3(3) . . . . ?
S2 C31 C32 C37 -8.5(5) . . . . ?
C31 C32 C33 C34 2.0(6) . . . . ?
C37 C32 C33 C34 -173.9(4) . . . . ?
C32 C33 C34 C35 2.0(6) . . . . ?
C33 C34 C35 C36 -2.7(6) . . . . ?
C34 C35 C36 C31 -0.8(6) . . . . ?
C34 C35 C36 C46 176.7(4) . . . . ?
C32 C31 C36 C35 4.9(5) . . . . ?
S2 C31 C36 C35 -176.4(3) . . . . ?
C32 C31 C36 C46 -172.4(3) . . . . ?
S2 C31 C36 C46 6.3(5) . . . . ?
C33 C32 C37 C38 93.5(4) . . . . ?
C31 C32 C37 C38 -82.4(5) . . . . ?
C33 C32 C37 C42 -82.7(5) . . . . ?
C31 C32 C37 C42 101.5(4) . . . . ?
C42 C37 C38 C39 -2.5(6) . . . . ?
C32 C37 C38 C39 -178.7(3) . . . . ?
C42 C37 C38 C43 178.1(4) . . . . ?
C32 C37 C38 C43 1.8(5) . . . . ?
C37 C38 C39 C40 1.1(6) . . . . ?
C43 C38 C39 C40 -179.4(4) . . . . ?
C38 C39 C40 C41 0.9(6) . . . . ?
C38 C39 C40 C44 -178.7(4) . . . . ?
C39 C40 C41 C42 -1.6(6) . . . . ?
C44 C40 C41 C42 178.0(4) . . . . ?
C40 C41 C42 C37 0.2(6) . . . . ?
C40 C41 C42 C45 -179.9(4) . . . . ?
C38 C37 C42 C41 1.9(6) . . . . ?
C32 C37 C42 C41 178.0(4) . . . . ?
C38 C37 C42 C45 -178.0(4) . . . . ?
C32 C37 C42 C45 -1.9(6) . . . . ?
C35 C36 C46 C47 70.5(5) . . . . ?
C31 C36 C46 C47 -112.2(4) . . . . ?
C35 C36 C46 C51 -100.5(4) . . . . ?
C31 C36 C46 C51 76.8(5) . . . . ?
C51 C46 C47 C48 -1.2(6) . . . . ?
C36 C46 C47 C48 -172.1(4) . . . . ?
C51 C46 C47 C52 178.1(4) . . . . ?
C36 C46 C47 C52 7.1(6) . . . . ?
C46 C47 C48 C49 1.0(6) . . . . ?
C52 C47 C48 C49 -178.3(4) . . . . ?
C47 C48 C49 C50 -1.0(6) . . . . ?
C47 C48 C49 C53 179.0(4) . . . . ?
C48 C49 C50 C51 1.3(6) . . . . ?
C53 C49 C50 C51 -178.7(4) . . . . ?
C49 C50 C51 C46 -1.5(6) . . . . ?
C49 C50 C51 C54 176.9(4) . . . . ?
C47 C46 C51 C50 1.4(6) . . . . ?
C36 C46 C51 C50 172.4(3) . . . . ?
C47 C46 C51 C54 -177.0(4) . . . . ?
C36 C46 C51 C54 -6.1(5) . . . . ?
C64 O4 C61 C62 18.9(5) . . . . ?
Mo1 O4 C61 C62 -161.0(3) . . . . ?
O4 C61 C62 C63 -32.4(5) . . . . ?
C61 C62 C63 C64 33.8(5) . . . . ?
C61 O4 C64 C63 3.5(5) . . . . ?
Mo1 O4 C64 C63 -176.7(3) . . . . ?
C62 C63 C64 O4 -23.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C62 H62A O1 0.99 2.50 3.357(7) 144 3_567
C62 H62A O1 0.99 2.50 3.357(7) 144 3_567

_refine_diff_density_max         1.677
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.118

_shelxl_version_number           2012-9

_database_code_depnum_ccdc_archive 'CCDC 984312'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_fl141t3_compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C55 H58 Mo O4 S2 Sn),(O1 C4 H8)'
_chemical_formula_sum            'C59 H66 Mo O5 S2 Sn'
_chemical_formula_weight         1133.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4501(2)
_cell_length_b                   14.5803(2)
_cell_length_c                   14.8084(3)
_cell_angle_alpha                64.7540(10)
_cell_angle_beta                 86.3880(10)
_cell_angle_gamma                88.8230(10)
_cell_volume                     2621.36(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      68.36

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    6.867
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3134
_exptl_absorpt_correction_T_max  0.4929
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36096
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         68.35
_reflns_number_total             9227
_reflns_number_gt                9028
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Apex2 (2013.6-2) (Bruker, 2013)'
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0477P)²+6.6888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9227
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.236573(14) 0.257568(14) 0.272071(14) 0.01595(7) Uani 1 1 d . . .
Mo1 Mo 0.352167(18) 0.342412(17) 0.377831(17) 0.01509(7) Uani 1 1 d . . .
S1 S 0.23835(5) 0.45102(5) 0.23399(5) 0.01400(14) Uani 1 1 d . . .
S2 S 0.42110(5) 0.32308(5) 0.21828(5) 0.01540(15) Uani 1 1 d . . .
O1 O 0.2437(2) 0.3970(2) 0.5396(2) 0.0354(6) Uani 1 1 d . . .
O2 O 0.50380(19) 0.21729(19) 0.53555(19) 0.0301(6) Uani 1 1 d . . .
O3 O 0.24241(19) 0.14537(17) 0.52581(18) 0.0275(5) Uani 1 1 d . . .
O4 O 0.45106(18) 0.48255(18) 0.32024(17) 0.0251(5) Uani 1 1 d . . .
O5 O 0.2863(5) 0.1480(4) -0.1313(5) 0.117(2) Uani 1 1 d . . .
C1 C 0.2854(2) 0.3803(3) 0.4775(2) 0.0223(7) Uani 1 1 d . . .
C2 C 0.4515(2) 0.2655(2) 0.4737(2) 0.0214(7) Uani 1 1 d . . .
C3 C 0.2801(2) 0.2181(2) 0.4630(2) 0.0207(7) Uani 1 1 d . . .
C4 C 0.1289(2) 0.4956(2) 0.2791(2) 0.0155(6) Uani 1 1 d . . .
C5 C 0.0425(2) 0.4365(2) 0.3197(2) 0.0166(6) Uani 1 1 d . . .
C6 C -0.0358(2) 0.4743(2) 0.3599(2) 0.0203(6) Uani 1 1 d . . .
H6 H -0.0927 0.4327 0.3909 0.024 Uiso 1 1 calc R . .
C7 C -0.0325(3) 0.5709(3) 0.3555(3) 0.0251(7) Uani 1 1 d . . .
H7 H -0.0863 0.5954 0.3837 0.030 Uiso 1 1 calc R . .
C8 C 0.0502(3) 0.6312(2) 0.3096(3) 0.0229(7) Uani 1 1 d . . .
H8 H 0.0515 0.6987 0.3036 0.027 Uiso 1 1 calc R . .
C9 C 0.1320(2) 0.5950(2) 0.2717(2) 0.0178(6) Uani 1 1 d . . .
C10 C 0.0246(2) 0.3355(2) 0.3199(2) 0.0153(6) Uani 1 1 d . . .
C11 C 0.0163(2) 0.2482(2) 0.4111(2) 0.0172(6) Uani 1 1 d . . .
C12 C -0.0129(2) 0.1567(2) 0.4113(2) 0.0186(6) Uani 1 1 d . . .
H12 H -0.0174 0.0974 0.4727 0.022 Uiso 1 1 calc R . .
C13 C -0.0354(2) 0.1504(2) 0.3241(2) 0.0197(6) Uani 1 1 d . . .
C14 C -0.0265(2) 0.2373(2) 0.2342(2) 0.0185(6) Uani 1 1 d . . .
H14 H -0.0407 0.2333 0.1739 0.022 Uiso 1 1 calc R . .
C15 C 0.0029(2) 0.3301(2) 0.2306(2) 0.0164(6) Uani 1 1 d . . .
C16 C 0.0323(3) 0.2527(2) 0.5089(2) 0.0214(7) Uani 1 1 d . . .
H16A H 0.0523 0.3217 0.4960 0.032 Uiso 1 1 calc R . .
H16B H 0.0847 0.2051 0.5430 0.032 Uiso 1 1 calc R . .
H16C H -0.0298 0.2344 0.5511 0.032 Uiso 1 1 calc R . .
C17 C -0.0697(3) 0.0510(2) 0.3277(3) 0.0266(7) Uani 1 1 d . . .
H17A H -0.0825 0.0599 0.2601 0.040 Uiso 1 1 calc R . .
H17B H -0.1310 0.0287 0.3708 0.040 Uiso 1 1 calc R . .
H17C H -0.0179 -0.0001 0.3547 0.040 Uiso 1 1 calc R . .
C18 C 0.0083(3) 0.4222(2) 0.1313(2) 0.0206(7) Uani 1 1 d . . .
H18A H 0.0301 0.4811 0.1407 0.031 Uiso 1 1 calc R . .
H18B H -0.0576 0.4352 0.1039 0.031 Uiso 1 1 calc R . .
H18C H 0.0560 0.4100 0.0848 0.031 Uiso 1 1 calc R . .
C19 C 0.2160(2) 0.6691(2) 0.2229(2) 0.0191(6) Uani 1 1 d . . .
C20 C 0.2714(3) 0.7006(3) 0.2820(3) 0.0248(7) Uani 1 1 d . . .
C21 C 0.3407(3) 0.7785(3) 0.2357(3) 0.0320(9) Uani 1 1 d . . .
H21 H 0.3778 0.8000 0.2758 0.038 Uiso 1 1 calc R . .
C22 C 0.3573(3) 0.8254(3) 0.1334(3) 0.0353(9) Uani 1 1 d . . .
C23 C 0.3016(3) 0.7937(3) 0.0753(3) 0.0335(9) Uani 1 1 d . . .
H23 H 0.3126 0.8253 0.0045 0.040 Uiso 1 1 calc R . .
C24 C 0.2304(3) 0.7169(2) 0.1186(3) 0.0242(7) Uani 1 1 d . . .
C25 C 0.2573(3) 0.6546(3) 0.3940(3) 0.0363(9) Uani 1 1 d . . .
H25A H 0.2063 0.6011 0.4162 0.054 Uiso 1 1 calc R . .
H25B H 0.2360 0.7071 0.4157 0.054 Uiso 1 1 calc R . .
H25C H 0.3203 0.6255 0.4232 0.054 Uiso 1 1 calc R . .
C26 C 0.4332(4) 0.9101(3) 0.0854(4) 0.0518(13) Uani 1 1 d . . .
H26A H 0.4351 0.9346 0.0125 0.078 Uiso 1 1 calc R . .
H26B H 0.4991 0.8848 0.1092 0.078 Uiso 1 1 calc R . .
H26C H 0.4147 0.9659 0.1033 0.078 Uiso 1 1 calc R . .
C27 C 0.1680(3) 0.6893(3) 0.0518(3) 0.0303(8) Uani 1 1 d . . .
H27A H 0.1218 0.6343 0.0933 0.045 Uiso 1 1 calc R . .
H27B H 0.2118 0.6673 0.0095 0.045 Uiso 1 1 calc R . .
H27C H 0.1302 0.7487 0.0095 0.045 Uiso 1 1 calc R . .
C28 C 0.5109(2) 0.2237(2) 0.2414(2) 0.0178(6) Uani 1 1 d . . .
C29 C 0.6125(2) 0.2494(2) 0.2317(2) 0.0202(7) Uani 1 1 d . . .
C30 C 0.6831(3) 0.1719(3) 0.2539(3) 0.0256(7) Uani 1 1 d . . .
H30 H 0.7519 0.1882 0.2482 0.031 Uiso 1 1 calc R . .
C31 C 0.6545(3) 0.0719(3) 0.2839(3) 0.0282(8) Uani 1 1 d . . .
H31 H 0.7031 0.0199 0.3015 0.034 Uiso 1 1 calc R . .
C32 C 0.5552(3) 0.0485(3) 0.2882(3) 0.0260(7) Uani 1 1 d . . .
H32 H 0.5359 -0.0199 0.3073 0.031 Uiso 1 1 calc R . .
C33 C 0.4822(3) 0.1233(2) 0.2650(2) 0.0212(7) Uani 1 1 d . . .
C34 C 0.6534(2) 0.3551(2) 0.1935(2) 0.0199(6) Uani 1 1 d . . .
C35 C 0.6494(2) 0.4220(2) 0.0915(2) 0.0196(6) Uani 1 1 d . . .
C36 C 0.6995(3) 0.5147(2) 0.0539(2) 0.0223(7) Uani 1 1 d . . .
H36 H 0.6964 0.5592 -0.0149 0.027 Uiso 1 1 calc R . .
C37 C 0.7539(3) 0.5439(3) 0.1140(3) 0.0258(7) Uani 1 1 d . . .
C38 C 0.7566(3) 0.4766(3) 0.2150(3) 0.0282(8) Uani 1 1 d . . .
H38 H 0.7927 0.4955 0.2576 0.034 Uiso 1 1 calc R . .
C39 C 0.7084(3) 0.3830(3) 0.2553(3) 0.0253(7) Uani 1 1 d . . .
C40 C 0.5956(3) 0.3943(3) 0.0206(2) 0.0234(7) Uani 1 1 d . . .
H40A H 0.5640 0.3276 0.0573 0.035 Uiso 1 1 calc R . .
H40B H 0.6432 0.3923 -0.0314 0.035 Uiso 1 1 calc R . .
H40C H 0.5445 0.4451 -0.0105 0.035 Uiso 1 1 calc R . .
C41 C 0.8091(3) 0.6441(3) 0.0716(3) 0.0345(9) Uani 1 1 d . . .
H41A H 0.8428 0.6514 0.1250 0.052 Uiso 1 1 calc R . .
H41B H 0.7617 0.6996 0.0432 0.052 Uiso 1 1 calc R . .
H41C H 0.8585 0.6463 0.0192 0.052 Uiso 1 1 calc R . .
C42 C 0.7203(3) 0.3119(3) 0.3637(3) 0.0334(8) Uani 1 1 d . . .
H42A H 0.6822 0.2495 0.3809 0.050 Uiso 1 1 calc R . .
H42B H 0.6956 0.3447 0.4063 0.050 Uiso 1 1 calc R . .
H42C H 0.7909 0.2955 0.3742 0.050 Uiso 1 1 calc R . .
C43 C 0.3797(2) 0.0906(2) 0.2580(3) 0.0215(7) Uani 1 1 d . . .
C44 C 0.3443(3) 0.1171(2) 0.1625(3) 0.0221(7) Uani 1 1 d . . .
C45 C 0.2573(3) 0.0717(3) 0.1547(3) 0.0269(7) Uani 1 1 d . . .
H45 H 0.2326 0.0908 0.0905 0.032 Uiso 1 1 calc R . .
C46 C 0.2053(3) -0.0008(3) 0.2380(3) 0.0294(8) Uani 1 1 d . . .
C47 C 0.2385(3) -0.0223(3) 0.3312(3) 0.0309(8) Uani 1 1 d . . .
H47 H 0.2014 -0.0688 0.3888 0.037 Uiso 1 1 calc R . .
C48 C 0.3248(3) 0.0219(2) 0.3437(3) 0.0262(7) Uani 1 1 d . . .
C49 C 0.4016(3) 0.1887(3) 0.0685(3) 0.0252(7) Uani 1 1 d . . .
H49A H 0.4604 0.2144 0.0863 0.038 Uiso 1 1 calc R . .
H49B H 0.3589 0.2456 0.0300 0.038 Uiso 1 1 calc R . .
H49C H 0.4226 0.1524 0.0280 0.038 Uiso 1 1 calc R . .
C50 C 0.1196(3) -0.0578(3) 0.2239(4) 0.0403(10) Uani 1 1 d . . .
H50A H 0.1078 -0.0312 0.1525 0.060 Uiso 1 1 calc R . .
H50B H 0.0594 -0.0493 0.2604 0.060 Uiso 1 1 calc R . .
H50C H 0.1359 -0.1300 0.2495 0.060 Uiso 1 1 calc R . .
C51 C 0.3600(3) -0.0079(3) 0.4472(3) 0.0319(8) Uani 1 1 d . . .
H51A H 0.4211 0.0298 0.4427 0.048 Uiso 1 1 calc R . .
H51B H 0.3735 -0.0808 0.4783 0.048 Uiso 1 1 calc R . .
H51C H 0.3083 0.0080 0.4879 0.048 Uiso 1 1 calc R . .
C61 C 0.5190(4) 0.4957(3) 0.3826(3) 0.0435(10) Uani 1 1 d . . .
H61A H 0.5787 0.4535 0.3874 0.052 Uiso 1 1 calc R . .
H61B H 0.4877 0.4760 0.4507 0.052 Uiso 1 1 calc R . .
C62 C 0.5466(4) 0.6050(3) 0.3360(3) 0.0460(11) Uani 1 1 d . . .
H62A H 0.6128 0.6158 0.3557 0.055 Uiso 1 1 calc R . .
H62B H 0.4966 0.6454 0.3551 0.055 Uiso 1 1 calc R . .
C63 C 0.5481(3) 0.6325(3) 0.2249(3) 0.0305(8) Uani 1 1 d . . .
H63A H 0.6153 0.6225 0.1992 0.037 Uiso 1 1 calc R . .
H63B H 0.5282 0.7038 0.1869 0.037 Uiso 1 1 calc R . .
C64 C 0.4726(3) 0.5597(3) 0.2174(3) 0.0267(7) Uani 1 1 d . . .
H64A H 0.4111 0.5962 0.1887 0.032 Uiso 1 1 calc R . .
H64B H 0.5007 0.5279 0.1743 0.032 Uiso 1 1 calc R . .
C71 C 0.2487(6) 0.1921(6) -0.2299(5) 0.088(2) Uani 1 1 d . . .
H71A H 0.2942 0.1781 -0.2777 0.106 Uiso 1 1 calc R . .
H71B H 0.2418 0.2664 -0.2541 0.106 Uiso 1 1 calc R . .
C72 C 0.1525(6) 0.1449(6) -0.2197(6) 0.096(3) Uani 1 1 d . . .
H72A H 0.1418 0.1294 -0.2773 0.115 Uiso 1 1 calc R . .
H72B H 0.0977 0.1881 -0.2127 0.115 Uiso 1 1 calc R . .
C73 C 0.1616(7) 0.0461(7) -0.1216(7) 0.121(3) Uani 1 1 d . . .
H73A H 0.1148 0.0457 -0.0671 0.145 Uiso 1 1 calc R . .
H73B H 0.1504 -0.0154 -0.1323 0.145 Uiso 1 1 calc R . .
C74 C 0.2645(7) 0.0545(5) -0.1014(6) 0.095(3) Uani 1 1 d . . .
H74A H 0.2733 0.0177 -0.0287 0.114 Uiso 1 1 calc R . .
H74B H 0.3091 0.0240 -0.1367 0.114 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S2 2.6279(7) . ?
Sn1 S1 2.6303(7) . ?
Sn1 Mo1 2.9050(3) . ?
Mo1 C3 1.944(3) . ?
Mo1 C1 1.949(3) . ?
Mo1 C2 1.970(3) . ?
Mo1 O4 2.270(2) . ?
Mo1 S2 2.6082(7) . ?
Mo1 S1 2.6119(7) . ?
S1 C4 1.801(3) . ?
S2 C28 1.798(3) . ?
O1 C1 1.157(4) . ?
O2 C2 1.156(4) . ?
O3 C3 1.170(4) . ?
O4 C61 1.410(5) . ?
O4 C64 1.472(4) . ?
O5 C74 1.275(8) . ?
O5 C71 1.441(8) . ?
C4 C5 1.402(4) . ?
C4 C9 1.407(4) . ?
C5 C6 1.394(4) . ?
C5 C10 1.496(4) . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C9 C19 1.499(4) . ?
C10 C11 1.406(4) . ?
C10 C15 1.406(4) . ?
C11 C12 1.397(4) . ?
C11 C16 1.505(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(5) . ?
C13 C17 1.507(4) . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.509(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.399(5) . ?
C19 C20 1.403(5) . ?
C20 C21 1.388(5) . ?
C20 C25 1.500(5) . ?
C21 C22 1.376(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(6) . ?
C22 C26 1.512(5) . ?
C23 C24 1.393(5) . ?
C23 H23 0.9500 . ?
C24 C27 1.517(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.407(5) . ?
C28 C33 1.408(5) . ?
C29 C30 1.402(5) . ?
C29 C34 1.500(5) . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(5) . ?
C32 H32 0.9500 . ?
C33 C43 1.492(5) . ?
C34 C39 1.403(5) . ?
C34 C35 1.409(5) . ?
C35 C36 1.393(5) . ?
C35 C40 1.503(5) . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(5) . ?
C37 C41 1.510(5) . ?
C38 C39 1.389(5) . ?
C38 H38 0.9500 . ?
C39 C42 1.511(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.409(5) . ?
C43 C44 1.410(5) . ?
C44 C45 1.391(5) . ?
C44 C49 1.510(5) . ?
C45 C46 1.393(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(6) . ?
C46 C50 1.511(5) . ?
C47 C48 1.400(5) . ?
C47 H47 0.9500 . ?
C48 C51 1.509(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 C62 1.486(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.517(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.526(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C71 C72 1.447(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.559(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.453(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Sn1 S1 72.58(2) . . ?
S2 Sn1 Mo1 55.980(16) . . ?
S1 Sn1 Mo1 56.047(17) . . ?
C3 Mo1 C1 78.61(14) . . ?
C3 Mo1 C2 77.65(13) . . ?
C1 Mo1 C2 90.24(14) . . ?
C3 Mo1 O4 163.89(11) . . ?
C1 Mo1 O4 91.19(12) . . ?
C2 Mo1 O4 90.10(11) . . ?
C3 Mo1 S2 107.24(10) . . ?
C1 Mo1 S2 168.11(10) . . ?
C2 Mo1 S2 101.06(9) . . ?
O4 Mo1 S2 85.16(6) . . ?
C3 Mo1 S1 107.64(10) . . ?
C1 Mo1 S1 95.26(10) . . ?
C2 Mo1 S1 173.01(10) . . ?
O4 Mo1 S1 85.49(6) . . ?
S2 Mo1 S1 73.19(2) . . ?
C3 Mo1 Sn1 65.15(10) . . ?
C1 Mo1 Sn1 119.59(10) . . ?
C2 Mo1 Sn1 123.80(9) . . ?
O4 Mo1 Sn1 130.94(6) . . ?
S2 Mo1 Sn1 56.627(17) . . ?
S1 Mo1 Sn1 56.651(16) . . ?
C4 S1 Mo1 112.32(10) . . ?
C4 S1 Sn1 115.48(10) . . ?
Mo1 S1 Sn1 67.303(18) . . ?
C28 S2 Mo1 114.47(10) . . ?
C28 S2 Sn1 113.92(11) . . ?
Mo1 S2 Sn1 67.393(18) . . ?
C61 O4 C64 108.4(3) . . ?
C61 O4 Mo1 120.5(2) . . ?
C64 O4 Mo1 129.98(19) . . ?
C74 O5 C71 102.0(6) . . ?
O1 C1 Mo1 176.0(3) . . ?
O2 C2 Mo1 174.7(3) . . ?
O3 C3 Mo1 169.9(3) . . ?
C5 C4 C9 119.7(3) . . ?
C5 C4 S1 123.1(2) . . ?
C9 C4 S1 117.2(2) . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C10 115.8(3) . . ?
C4 C5 C10 124.9(3) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 119.1(3) . . ?
C8 C9 C19 115.5(3) . . ?
C4 C9 C19 125.4(3) . . ?
C11 C10 C15 120.0(3) . . ?
C11 C10 C5 119.8(3) . . ?
C15 C10 C5 119.7(3) . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 C16 119.5(3) . . ?
C10 C11 C16 121.3(3) . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 C17 120.0(3) . . ?
C14 C13 C17 121.3(3) . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 119.1(3) . . ?
C14 C15 C18 118.9(3) . . ?
C10 C15 C18 122.0(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.9(3) . . ?
C24 C19 C9 120.4(3) . . ?
C20 C19 C9 119.1(3) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 C25 118.3(3) . . ?
C19 C20 C25 122.5(3) . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 C26 120.5(4) . . ?
C23 C22 C26 121.0(4) . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 119.0(3) . . ?
C23 C24 C27 119.3(3) . . ?
C19 C24 C27 121.6(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.0(3) . . ?
C29 C28 S2 118.0(2) . . ?
C33 C28 S2 121.9(3) . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 C34 116.0(3) . . ?
C28 C29 C34 125.3(3) . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 119.0(3) . . ?
C32 C33 C43 115.7(3) . . ?
C28 C33 C43 125.0(3) . . ?
C39 C34 C35 119.3(3) . . ?
C39 C34 C29 120.0(3) . . ?
C35 C34 C29 120.1(3) . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 C40 118.6(3) . . ?
C34 C35 C40 121.7(3) . . ?
C37 C36 C35 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 117.4(3) . . ?
C36 C37 C41 121.3(3) . . ?
C38 C37 C41 121.3(3) . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C34 119.3(3) . . ?
C38 C39 C42 119.1(3) . . ?
C34 C39 C42 121.6(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 119.7(3) . . ?
C48 C43 C33 120.9(3) . . ?
C44 C43 C33 118.6(3) . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 C49 119.3(3) . . ?
C43 C44 C49 121.6(3) . . ?
C44 C45 C46 122.1(4) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C47 C46 C45 118.1(3) . . ?
C47 C46 C50 122.2(4) . . ?
C45 C46 C50 119.6(4) . . ?
C46 C47 C48 122.3(3) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C43 118.7(3) . . ?
C47 C48 C51 120.0(3) . . ?
C43 C48 C51 121.3(3) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C61 C62 106.4(3) . . ?
O4 C61 H61A 110.4 . . ?
C62 C61 H61A 110.4 . . ?
O4 C61 H61B 110.4 . . ?
C62 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 C63 103.0(3) . . ?
C61 C62 H62A 111.2 . . ?
C63 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
C63 C62 H62B 111.2 . . ?
H62A C62 H62B 109.1 . . ?
C62 C63 C64 104.0(3) . . ?
C62 C63 H63A 111.0 . . ?
C64 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
C64 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
O4 C64 C63 105.9(3) . . ?
O4 C64 H64A 110.6 . . ?
C63 C64 H64A 110.6 . . ?
O4 C64 H64B 110.6 . . ?
C63 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
O5 C71 C72 105.7(6) . . ?
O5 C71 H71A 110.6 . . ?
C72 C71 H71A 110.6 . . ?
O5 C71 H71B 110.6 . . ?
C72 C71 H71B 110.6 . . ?
H71A C71 H71B 108.7 . . ?
C71 C72 C73 101.6(6) . . ?
C71 C72 H72A 111.5 . . ?
C73 C72 H72A 111.5 . . ?
C71 C72 H72B 111.5 . . ?
C73 C72 H72B 111.5 . . ?
H72A C72 H72B 109.3 . . ?
C74 C73 C72 100.4(6) . . ?
C74 C73 H73A 111.7 . . ?
C72 C73 H73A 111.7 . . ?
C74 C73 H73B 111.7 . . ?
C72 C73 H73B 111.7 . . ?
H73A C73 H73B 109.5 . . ?
O5 C74 C73 108.8(7) . . ?
O5 C74 H74A 109.9 . . ?
C73 C74 H74A 109.9 . . ?
O5 C74 H74B 109.9 . . ?
C73 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Sn1 Mo1 C3 -134.11(10) . . . . ?
S1 Sn1 Mo1 C3 134.80(10) . . . . ?
S2 Sn1 Mo1 C1 166.77(11) . . . . ?
S1 Sn1 Mo1 C1 75.68(11) . . . . ?
S2 Sn1 Mo1 C2 -80.53(11) . . . . ?
S1 Sn1 Mo1 C2 -171.62(11) . . . . ?
S2 Sn1 Mo1 O4 45.16(9) . . . . ?
S1 Sn1 Mo1 O4 -45.92(9) . . . . ?
S1 Sn1 Mo1 S2 -91.09(3) . . . . ?
S2 Sn1 Mo1 S1 91.09(3) . . . . ?
C3 Mo1 S1 C4 66.91(15) . . . . ?
C1 Mo1 S1 C4 -12.79(15) . . . . ?
C2 Mo1 S1 C4 -154.6(8) . . . . ?
O4 Mo1 S1 C4 -103.57(13) . . . . ?
S2 Mo1 S1 C4 170.13(11) . . . . ?
Sn1 Mo1 S1 C4 109.41(11) . . . . ?
C3 Mo1 S1 Sn1 -42.51(10) . . . . ?
C1 Mo1 S1 Sn1 -122.20(10) . . . . ?
C2 Mo1 S1 Sn1 96.0(8) . . . . ?
O4 Mo1 S1 Sn1 147.02(6) . . . . ?
S2 Mo1 S1 Sn1 60.717(19) . . . . ?
S2 Sn1 S1 C4 -165.16(11) . . . . ?
Mo1 Sn1 S1 C4 -104.87(11) . . . . ?
S2 Sn1 S1 Mo1 -60.290(19) . . . . ?
C3 Mo1 S2 C28 -64.03(15) . . . . ?
C1 Mo1 S2 C28 178.0(5) . . . . ?
C2 Mo1 S2 C28 16.32(15) . . . . ?
O4 Mo1 S2 C28 105.48(13) . . . . ?
S1 Mo1 S2 C28 -167.79(12) . . . . ?
Sn1 Mo1 S2 C28 -107.04(12) . . . . ?
C3 Mo1 S2 Sn1 43.01(10) . . . . ?
C1 Mo1 S2 Sn1 -75.0(5) . . . . ?
C2 Mo1 S2 Sn1 123.36(10) . . . . ?
O4 Mo1 S2 Sn1 -147.48(6) . . . . ?
S1 Mo1 S2 Sn1 -60.745(19) . . . . ?
S1 Sn1 S2 C28 168.20(11) . . . . ?
Mo1 Sn1 S2 C28 107.83(11) . . . . ?
S1 Sn1 S2 Mo1 60.369(19) . . . . ?
C3 Mo1 O4 C61 13.4(6) . . . . ?
C1 Mo1 O4 C61 63.5(3) . . . . ?
C2 Mo1 O4 C61 -26.7(3) . . . . ?
S2 Mo1 O4 C61 -127.8(3) . . . . ?
S1 Mo1 O4 C61 158.7(3) . . . . ?
Sn1 Mo1 O4 C61 -164.3(3) . . . . ?
C3 Mo1 O4 C64 -179.9(4) . . . . ?
C1 Mo1 O4 C64 -129.7(3) . . . . ?
C2 Mo1 O4 C64 140.1(3) . . . . ?
S2 Mo1 O4 C64 39.0(3) . . . . ?
S1 Mo1 O4 C64 -34.5(3) . . . . ?
Sn1 Mo1 O4 C64 2.5(3) . . . . ?
C3 Mo1 C1 O1 5(4) . . . . ?
C2 Mo1 C1 O1 -73(4) . . . . ?
O4 Mo1 C1 O1 -163(4) . . . . ?
S2 Mo1 C1 O1 125(4) . . . . ?
S1 Mo1 C1 O1 112(4) . . . . ?
Sn1 Mo1 C1 O1 57(4) . . . . ?
C3 Mo1 C2 O2 -34(3) . . . . ?
C1 Mo1 C2 O2 44(3) . . . . ?
O4 Mo1 C2 O2 136(3) . . . . ?
S2 Mo1 C2 O2 -139(3) . . . . ?
S1 Mo1 C2 O2 -174(2) . . . . ?
Sn1 Mo1 C2 O2 -82(3) . . . . ?
C1 Mo1 C3 O3 -47.3(16) . . . . ?
C2 Mo1 C3 O3 45.5(16) . . . . ?
O4 Mo1 C3 O3 4.2(19) . . . . ?
S2 Mo1 C3 O3 143.4(16) . . . . ?
S1 Mo1 C3 O3 -139.3(16) . . . . ?
Sn1 Mo1 C3 O3 -177.7(16) . . . . ?
Mo1 S1 C4 C5 -82.9(3) . . . . ?
Sn1 S1 C4 C5 -8.3(3) . . . . ?
Mo1 S1 C4 C9 97.5(2) . . . . ?
Sn1 S1 C4 C9 172.1(2) . . . . ?
C9 C4 C5 C6 -5.4(4) . . . . ?
S1 C4 C5 C6 175.1(2) . . . . ?
C9 C4 C5 C10 171.8(3) . . . . ?
S1 C4 C5 C10 -7.8(4) . . . . ?
C4 C5 C6 C7 3.6(5) . . . . ?
C10 C5 C6 C7 -173.8(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C9 -3.0(5) . . . . ?
C7 C8 C9 C4 1.2(5) . . . . ?
C7 C8 C9 C19 179.5(3) . . . . ?
C5 C4 C9 C8 3.0(5) . . . . ?
S1 C4 C9 C8 -177.4(2) . . . . ?
C5 C4 C9 C19 -175.1(3) . . . . ?
S1 C4 C9 C19 4.5(4) . . . . ?
C6 C5 C10 C11 -68.1(4) . . . . ?
C4 C5 C10 C11 114.7(3) . . . . ?
C6 C5 C10 C15 103.4(3) . . . . ?
C4 C5 C10 C15 -73.9(4) . . . . ?
C15 C10 C11 C12 0.5(4) . . . . ?
C5 C10 C11 C12 171.9(3) . . . . ?
C15 C10 C11 C16 -175.9(3) . . . . ?
C5 C10 C11 C16 -4.4(4) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C16 C11 C12 C13 175.3(3) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C11 C12 C13 C17 -178.1(3) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C17 C13 C14 C15 178.4(3) . . . . ?
C13 C14 C15 C10 0.5(5) . . . . ?
C13 C14 C15 C18 -178.2(3) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C5 C10 C15 C14 -171.6(3) . . . . ?
C11 C10 C15 C18 178.5(3) . . . . ?
C5 C10 C15 C18 7.0(4) . . . . ?
C8 C9 C19 C24 -103.9(4) . . . . ?
C4 C9 C19 C24 74.2(4) . . . . ?
C8 C9 C19 C20 67.4(4) . . . . ?
C4 C9 C19 C20 -114.5(4) . . . . ?
C24 C19 C20 C21 -0.6(5) . . . . ?
C9 C19 C20 C21 -172.0(3) . . . . ?
C24 C19 C20 C25 178.1(3) . . . . ?
C9 C19 C20 C25 6.8(5) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C25 C20 C21 C22 -179.3(4) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C20 C21 C22 C26 179.9(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C26 C22 C23 C24 -179.0(4) . . . . ?
C22 C23 C24 C19 -1.3(5) . . . . ?
C22 C23 C24 C27 176.6(3) . . . . ?
C20 C19 C24 C23 1.5(5) . . . . ?
C9 C19 C24 C23 172.7(3) . . . . ?
C20 C19 C24 C27 -176.4(3) . . . . ?
C9 C19 C24 C27 -5.2(5) . . . . ?
Mo1 S2 C28 C29 -94.1(2) . . . . ?
Sn1 S2 C28 C29 -169.1(2) . . . . ?
Mo1 S2 C28 C33 88.2(3) . . . . ?
Sn1 S2 C28 C33 13.3(3) . . . . ?
C33 C28 C29 C30 -5.1(5) . . . . ?
S2 C28 C29 C30 177.2(2) . . . . ?
C33 C28 C29 C34 171.1(3) . . . . ?
S2 C28 C29 C34 -6.6(4) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C34 C29 C30 C31 -176.0(3) . . . . ?
C29 C30 C31 C32 2.8(5) . . . . ?
C30 C31 C32 C33 -1.5(6) . . . . ?
C31 C32 C33 C28 -3.0(5) . . . . ?
C31 C32 C33 C43 171.4(3) . . . . ?
C29 C28 C33 C32 6.3(5) . . . . ?
S2 C28 C33 C32 -176.1(3) . . . . ?
C29 C28 C33 C43 -167.5(3) . . . . ?
S2 C28 C33 C43 10.0(5) . . . . ?
C30 C29 C34 C39 -64.8(4) . . . . ?
C28 C29 C34 C39 118.9(4) . . . . ?
C30 C29 C34 C35 105.9(4) . . . . ?
C28 C29 C34 C35 -70.4(4) . . . . ?
C39 C34 C35 C36 -0.4(5) . . . . ?
C29 C34 C35 C36 -171.1(3) . . . . ?
C39 C34 C35 C40 177.1(3) . . . . ?
C29 C34 C35 C40 6.3(5) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C40 C35 C36 C37 -177.6(3) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C35 C36 C37 C41 179.1(3) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C41 C37 C38 C39 -178.5(4) . . . . ?
C37 C38 C39 C34 -1.2(6) . . . . ?
C37 C38 C39 C42 176.2(3) . . . . ?
C35 C34 C39 C38 0.9(5) . . . . ?
C29 C34 C39 C38 171.7(3) . . . . ?
C35 C34 C39 C42 -176.4(3) . . . . ?
C29 C34 C39 C42 -5.6(5) . . . . ?
C32 C33 C43 C48 68.2(4) . . . . ?
C28 C33 C43 C48 -117.7(4) . . . . ?
C32 C33 C43 C44 -102.3(4) . . . . ?
C28 C33 C43 C44 71.8(4) . . . . ?
C48 C43 C44 C45 -2.4(5) . . . . ?
C33 C43 C44 C45 168.1(3) . . . . ?
C48 C43 C44 C49 -178.7(3) . . . . ?
C33 C43 C44 C49 -8.1(4) . . . . ?
C43 C44 C45 C46 -1.4(5) . . . . ?
C49 C44 C45 C46 174.9(3) . . . . ?
C44 C45 C46 C47 4.4(5) . . . . ?
C44 C45 C46 C50 -171.6(3) . . . . ?
C45 C46 C47 C48 -3.6(5) . . . . ?
C50 C46 C47 C48 172.3(3) . . . . ?
C46 C47 C48 C43 -0.2(5) . . . . ?
C46 C47 C48 C51 -177.4(3) . . . . ?
C44 C43 C48 C47 3.2(5) . . . . ?
C33 C43 C48 C47 -167.2(3) . . . . ?
C44 C43 C48 C51 -179.6(3) . . . . ?
C33 C43 C48 C51 10.0(5) . . . . ?
C64 O4 C61 C62 28.4(5) . . . . ?
Mo1 O4 C61 C62 -162.3(3) . . . . ?
O4 C61 C62 C63 -35.7(5) . . . . ?
C61 C62 C63 C64 28.8(5) . . . . ?
C61 O4 C64 C63 -9.2(4) . . . . ?
Mo1 O4 C64 C63 -177.3(2) . . . . ?
C62 C63 C64 O4 -12.8(4) . . . . ?
C74 O5 C71 C72 42.9(9) . . . . ?
O5 C71 C72 C73 -21.2(9) . . . . ?
C71 C72 C73 C74 -4.3(10) . . . . ?
C71 O5 C74 C73 -47.4(10) . . . . ?
C72 C73 C74 O5 33.0(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        68.35
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 984313'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_FL116FMI_SQ_S_compound5

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H50 Mo O4 S2 Sn'
_chemical_formula_sum            'C52 H50 Mo O4 S2 Sn'
_chemical_formula_weight         1017.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1027(10)
_cell_length_b                   14.4748(11)
_cell_length_c                   14.8890(12)
_cell_angle_alpha                73.751(3)
_cell_angle_beta                 67.107(3)
_cell_angle_gamma                86.712(4)
_cell_volume                     2493.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      72.06

_exptl_crystal_description       Orange
_exptl_crystal_colour            Plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    7.144
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.638
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_T_max  0.6288
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'

_exptl_special_details           
; 
An orange plate with approximate orthogonal dimensions 0.069 x 0.085 x 
0.132mm3 was placed and optically centered on the Bruker Duo(1) APEXII CCD 
diffractometer at -183°C.  The initial unit cell was indexed using a 
least-squares analysis of a random set of reflections collected from three 
series of 0.5° wide omega-scans, 10 seconds per frame, and 30 frames per 
series that were well distributed in reciprocal space. Twenty-one omega and 
phi-scan data frame series were collected [CuKa] with 0.5° wide scans and 
variable frame times based upon diffraction angle. The crystal to detector 
distance was 4.96cm, thus providing a limited sphere of data with processing 
to 2theta max=144.32°. 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16421
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.185
_diffrn_reflns_theta_max         69.126
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             8869
_reflns_number_gt                8461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 

029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......   0.959
Triclinic system with Cu data on fixed chi system.

220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...   5.7 Ratio
Atoms move.  Those near the molecules' periphery move more.
094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....   2.16
 Q1    1   0.2762  0.9052  0.2904   1.00000  0.05    0.77   0.88 SN1 
 Q2    1   0.2808  0.8229  0.3385   1.00000  0.05    0.69   0.97 MO2 
 Q3    1   0.3349  0.7647  0.3495   1.00000  0.05    0.68   0.80 MO1 
 Q4    1   0.4417  0.7386  0.1973   1.00000  0.05    0.57   0.78 SN2 
 Q5    1   0.3379  0.7780  0.4236   1.00000  0.05    0.55   0.89 MO1 
 Q6    1   0.2801  0.7360  0.4683   1.00000  0.05    0.53   1.00 MO1 
 Q7    1   0.1920  0.9234  0.2430   1.00000  0.05    0.46   0.98 SN1 
 Q8    1   0.3382  0.9544  0.2296   1.00000  0.05    0.45   0.94 SN1 
 Q9    1   0.3345  0.9431  0.1826   1.00000  0.05    0.45   0.91 SN1 
 Q10   1   0.2278  0.9692  0.2950   1.00000  0.05    0.43   1.06 SN1 
 Q11   1   0.2639  0.9874  0.1612   1.00000  0.05    0.42   1.15 SN1 
 Q12   1   0.2283  0.8158  0.4697   1.00000  0.05    0.37   1.07 C49 


;

_computing_data_collection       'Apex2 (2012.2-0) (Bruker, 2012)'
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Structural determination and Refinement:

All crystallographic calculations were performed on an iMac with 2.80GHz quad 
core processor and 8GB of extended memory. A total of 33057 reflections were 
collected and corrected for Lorentz and polarization effects in SAINT(1) and 
absorption using Blessing's method as incorporated into the program 
SADABS(2,3,5) with 9038 unique. The SHELXTL(4) program package was implemented 
to determine the probable space group and set up the initial files. System 
symmetry, lack of systematic absences and intensity statistics indicated the 
centrosymmetric triclinic space group P-1 (no. 2). The structure was 
determined by direct methods with the successful location of a majority of the 
non-hydrogen atoms comprising the molecule of interest using the program XS5. 
The structure was refined with SHELXL-2012(6). The 33057 data collected were 
merged, based upon identical indices to 16421 data [R(int)=0.0286], and 
further merged during least-squares refinement to 8869 unique data 
[R(int)=0.0181]. The molecule was found to suffer from whole molecule disorder 
that was determined to be 0.79:0.21 major:minor components, respectively.  The 
two orientations were optimized for all of the atoms that did not perfectly 
overlap with a variety of restraints. A heavily disordered hexane molecule was 
initially located and after multiple attempts to assemble it properly, it was 
abandoned and Platon Squeeze(7-8) was run and now refined to convergence. The 
final refinement included multiple instructions to idealize the minor 
components geometry with the major component without any solvent present. 
Hydrogen atoms idealized throughout. The final structure was refined to 
convergence with R(F)=3.26%, wR(F2)=3.39%, GOF=1.106 for all 8869 unique 
reflections [R(F)=3.39%, wR(F2)=8.59% for those 8461 data with Fo > 
4sigma(Fo)]. The final difference-Fourier map was featureless indicating that 
the structure is both correct and complete. An empirical correction for 
extinction was also attempted and found to be negative and therefore not 
applied.


References:

1.	Bruker (2010) APEX (Version 2010-11.3) and (2012) SAINT (Version 
8.27b). Bruker AXS Inc., Madison, Wisconsin, USA.

2.	An Empirical Correction for Absorption Anisotropy, Blessing, R. H. 
(1995). Acta Cryst., A51, 33-38.

3.	Sheldrick, G.M., SADABS (2008/1), 'Siemens Area Detector Absorption 
Correction' Universität Göttingen: Göttingen, Germany.

4.	Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Bruker AXS Inc., 
Madison, Wisconsin, USA.

5.	A short history of SHELX, George M. Sheldrick, Acta Cryst. (2008). 
A64, 112-122.

6.	SHELXL-2012, George M. Sheldrick, Universität Göttingen: Göttingen, 
Germany.

7.	PLATON: Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.

8.	Spek, A.L. (2009) Acta Cryst. D65, 148-155.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0391P)²+2.5283P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8869
_refine_ls_number_parameters     667
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.28663(7) 0.77474(7) 0.39866(6) 0.02398(12) Uani 0.79 1 d D . P A 1
Sn1 Sn 0.26772(2) 0.93805(2) 0.23473(2) 0.02573(7) Uani 0.79 1 d D . P A 1
S1 S 0.45358(18) 0.86486(13) 0.23403(16) 0.0226(4) Uani 0.79 1 d D . P A 1
S2 S 0.26875(18) 0.75889(18) 0.23404(15) 0.0215(3) Uani 0.79 1 d D . P A 1
Mo2 Mo 0.2700(3) 0.7859(3) 0.4073(2) 0.02398(12) Uani 0.21 1 d D . P A 2
Sn2 Sn 0.42890(7) 0.70233(6) 0.25103(7) 0.03199(19) Uani 0.21 1 d D . P A 2
S3 S 0.4315(8) 0.8839(4) 0.2423(6) 0.030(2) Uani 0.21 1 d D . P A 2
S4 S 0.2485(4) 0.7794(7) 0.2412(5) 0.0202(16) Uani 0.21 1 d D . P A 2
C1 C 0.5499(2) 0.93418(19) 0.2508(2) 0.0266(5) Uani 1 1 d . . . . .
C2 C 0.6441(2) 0.8871(2) 0.2583(2) 0.0310(6) Uani 1 1 d . . . . .
C3 C 0.7256(3) 0.9366(2) 0.2673(3) 0.0407(7) Uani 1 1 d . . . . .
H3 H 0.7901 0.9052 0.2712 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7138(3) 1.0312(3) 0.2707(3) 0.0542(10) Uani 1 1 d . . . . .
H4 H 0.7687 1.0640 0.2791 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6219(3) 1.0778(2) 0.2618(3) 0.0474(8) Uani 1 1 d . . . . .
H5 H 0.6149 1.1431 0.2630 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5392(2) 1.0310(2) 0.2510(2) 0.0319(6) Uani 1 1 d . . . . .
C7 C 0.6568(3) 0.7803(3) 0.2697(4) 0.0303(8) Uani 0.79 1 d D . P B 1
C8 C 0.6367(4) 0.7175(3) 0.3649(4) 0.0414(10) Uani 0.79 1 d D . P B 1
C9 C 0.6477(4) 0.6199(3) 0.3768(4) 0.0497(10) Uani 0.79 1 d D . P B 1
H9 H 0.6330 0.5778 0.4427 0.060 Uiso 0.79 1 calc R U P B 1
C10 C 0.6795(3) 0.5823(4) 0.2954(4) 0.0455(10) Uani 0.79 1 d D . P B 1
C11 C 0.7045(4) 0.6445(4) 0.2003(4) 0.0486(13) Uani 0.79 1 d D . P B 1
H11 H 0.7294 0.6195 0.1432 0.058 Uiso 0.79 1 calc R U P B 1
C12 C 0.6939(3) 0.7460(3) 0.1850(3) 0.0366(8) Uani 0.79 1 d D . P B 1
C13 C 0.6017(5) 0.7545(4) 0.4571(4) 0.0609(13) Uani 0.79 1 d D . P B 1
H13A H 0.5515 0.7061 0.5165 0.091 Uiso 0.79 1 calc R U P B 1
H13B H 0.5633 0.8142 0.4458 0.091 Uiso 0.79 1 calc R U P B 1
H13C H 0.6673 0.7674 0.4689 0.091 Uiso 0.79 1 calc R U P B 1
C14 C 0.6879(4) 0.4748(3) 0.3122(5) 0.0630(14) Uani 0.79 1 d D . P B 1
H14A H 0.7352 0.4514 0.3502 0.095 Uiso 0.79 1 calc R U P B 1
H14B H 0.7204 0.4607 0.2464 0.095 Uiso 0.79 1 calc R U P B 1
H14C H 0.6137 0.4426 0.3507 0.095 Uiso 0.79 1 calc R U P B 1
C15 C 0.7219(4) 0.8133(4) 0.0811(4) 0.0528(11) Uani 0.79 1 d D . P B 1
H15A H 0.6537 0.8391 0.0741 0.079 Uiso 0.79 1 calc R U P B 1
H15B H 0.7583 0.7785 0.0302 0.079 Uiso 0.79 1 calc R U P B 1
H15C H 0.7719 0.8665 0.0708 0.079 Uiso 0.79 1 calc R U P B 1
C7B C 0.6649(8) 0.7926(6) 0.2324(7) 0.018(4) Uiso 0.21 1 d DG . P B 2
C8B C 0.6557(9) 0.7102(7) 0.3109(5) 0.030(3) Uiso 0.21 1 d DG . P B 2
C9B C 0.6833(11) 0.6221(6) 0.2901(6) 0.042(5) Uiso 0.21 1 d DG . P B 2
H9B H 0.6770 0.5657 0.3438 0.051 Uiso 0.21 1 calc R U P B 2
C10B C 0.7201(10) 0.6165(5) 0.1909(7) 0.037(5) Uiso 0.21 1 d DG . P B 2
C11B C 0.7292(8) 0.6990(6) 0.1124(6) 0.026(2) Uiso 0.21 1 d DG . P B 2
H11B H 0.7543 0.6951 0.0445 0.032 Uiso 0.21 1 calc R U P B 2
C12B C 0.7016(8) 0.7870(5) 0.1331(6) 0.019(3) Uiso 0.21 1 d DG . P B 2
C13B C 0.6199(14) 0.7137(13) 0.4173(11) 0.037(4) Uiso 0.21 1 d D . P B 2
H13D H 0.6186 0.6488 0.4612 0.055 Uiso 0.21 1 calc R U P B 2
H13E H 0.5455 0.7381 0.4393 0.055 Uiso 0.21 1 calc R U P B 2
H13F H 0.6720 0.7566 0.4216 0.055 Uiso 0.21 1 calc R U P B 2
C14B C 0.7505(16) 0.5215(11) 0.1676(14) 0.057(4) Uiso 0.21 1 d D . P B 2
H14D H 0.8314 0.5203 0.1359 0.086 Uiso 0.21 1 calc R U P B 2
H14E H 0.7178 0.5134 0.1209 0.086 Uiso 0.21 1 calc R U P B 2
H14F H 0.7219 0.4689 0.2306 0.086 Uiso 0.21 1 calc R U P B 2
C15B C 0.7108(11) 0.8771(9) 0.0470(9) 0.026(2) Uiso 0.21 1 d D . P B 2
H15D H 0.7674 0.8697 -0.0167 0.039 Uiso 0.21 1 calc R U P B 2
H15E H 0.7319 0.9333 0.0618 0.039 Uiso 0.21 1 calc R U P B 2
H15F H 0.6391 0.8863 0.0404 0.039 Uiso 0.21 1 calc R U P B 2
C16 C 0.4461(2) 1.08938(19) 0.2372(2) 0.0303(6) Uani 1 1 d . . . . .
C17 C 0.4502(2) 1.13466(19) 0.1391(2) 0.0316(6) Uani 1 1 d . . . . .
C18 C 0.3734(2) 1.2014(2) 0.1266(2) 0.0371(7) Uani 1 1 d . . . . .
H18 H 0.3770 1.2319 0.0600 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2913(3) 1.2253(2) 0.2082(3) 0.0395(7) Uani 1 1 d . . . . .
C20 C 0.2855(3) 1.1767(2) 0.3040(3) 0.0421(7) Uani 1 1 d . . . . .
H20 H 0.2271 1.1893 0.3609 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3613(3) 1.1103(2) 0.3209(2) 0.0376(7) Uani 1 1 d . . . . .
C22 C 0.5401(3) 1.1127(2) 0.0482(2) 0.0406(7) Uani 1 1 d . . . . .
H22A H 0.5323 1.1517 -0.0140 0.061 Uiso 1 1 calc R U . . .
H22B H 0.5333 1.0442 0.0533 0.061 Uiso 1 1 calc R U . . .
H22C H 0.6129 1.1280 0.0462 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2158(3) 1.3047(2) 0.1914(3) 0.0524(9) Uani 1 1 d . . . . .
H23A H 0.1454 1.2930 0.2507 0.079 Uiso 1 1 calc R U . . .
H23B H 0.2017 1.3061 0.1310 0.079 Uiso 1 1 calc R U . . .
H23C H 0.2510 1.3666 0.1814 0.079 Uiso 1 1 calc R U . . .
C24 C 0.3575(3) 1.0656(3) 0.4266(3) 0.0482(8) Uani 1 1 d . . . . .
H24A H 0.4125 1.0997 0.4372 0.072 Uiso 1 1 calc R U . . .
H24B H 0.3741 0.9976 0.4350 0.072 Uiso 1 1 calc R U . . .
H24C H 0.2833 1.0706 0.4764 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1450(2) 0.70035(19) 0.24667(19) 0.0248(5) Uani 1 1 d . . . . .
C26 C 0.1529(2) 0.60222(19) 0.2498(2) 0.0274(5) Uani 1 1 d . . . . .
C27 C 0.0622(2) 0.5519(2) 0.2565(3) 0.0385(7) Uani 1 1 d . . . . .
H27 H 0.0667 0.4854 0.2596 0.046 Uiso 1 1 calc R U . . .
C28 C -0.0351(3) 0.5965(2) 0.2589(3) 0.0474(8) Uani 1 1 d . . . . .
H28 H -0.0969 0.5606 0.2645 0.057 Uiso 1 1 calc R U . . .
C29 C -0.0412(2) 0.6935(2) 0.2529(3) 0.0404(7) Uani 1 1 d . . . . .
H29 H -0.1072 0.7244 0.2531 0.049 Uiso 1 1 calc R U . . .
C30 C 0.0478(2) 0.7468(2) 0.2467(2) 0.0286(6) Uani 1 1 d D . . . .
C31 C 0.2537(2) 0.54731(18) 0.2466(2) 0.0264(5) Uani 1 1 d . . . . .
C32 C 0.3457(2) 0.55596(19) 0.1545(2) 0.0272(5) Uani 1 1 d . . . . .
C33 C 0.4323(2) 0.4954(2) 0.1524(2) 0.0299(6) Uani 1 1 d . . . . .
H33 H 0.4952 0.5031 0.0905 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4297(2) 0.4240(2) 0.2379(2) 0.0326(6) Uani 1 1 d . . . . .
C35 C 0.3390(3) 0.4177(2) 0.3283(2) 0.0362(6) Uani 1 1 d . . . . .
H35 H 0.3363 0.3699 0.3880 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2523(2) 0.4785(2) 0.3347(2) 0.0320(6) Uani 1 1 d . . . . .
C37 C 0.3493(3) 0.6267(2) 0.0575(2) 0.0346(6) Uani 1 1 d . . . . .
H37A H 0.4266 0.6411 0.0090 0.052 Uiso 1 1 calc R U . . .
H37B H 0.3167 0.6863 0.0717 0.052 Uiso 1 1 calc R U . . .
H37C H 0.3071 0.5990 0.0286 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5189(3) 0.3528(2) 0.2311(3) 0.0408(7) Uani 1 1 d . . . . .
H38A H 0.5010 0.2996 0.2100 0.061 Uiso 1 1 calc R U . . .
H38B H 0.5234 0.3275 0.2977 0.061 Uiso 1 1 calc R U . . .
H38C H 0.5903 0.3850 0.1812 0.061 Uiso 1 1 calc R U . . .
C39 C 0.1557(3) 0.4685(2) 0.4361(2) 0.0419(7) Uani 1 1 d . . . . .
H39A H 0.0928 0.4328 0.4386 0.063 Uiso 1 1 calc R U . . .
H39B H 0.1337 0.5326 0.4435 0.063 Uiso 1 1 calc R U . . .
H39C H 0.1782 0.4335 0.4914 0.063 Uiso 1 1 calc R U . . .
C40 C 0.0351(4) 0.8503(3) 0.2457(6) 0.0315(17) Uani 0.79 1 d D . P C 1
C41 C -0.0133(4) 0.8735(4) 0.3378(5) 0.0370(10) Uani 0.79 1 d D . P C 1
C42 C -0.0258(3) 0.9693(3) 0.3382(4) 0.0461(10) Uani 0.79 1 d D . P C 1
H42 H -0.0542 0.9846 0.4012 0.055 Uiso 0.79 1 calc R U P C 1
C43 C 0.0022(3) 1.0428(3) 0.2491(5) 0.0514(12) Uani 0.79 1 d D . P C 1
C44 C 0.0439(4) 1.0197(3) 0.1584(4) 0.0492(12) Uani 0.79 1 d D . P C 1
H44 H 0.0605 1.0697 0.0968 0.059 Uiso 0.79 1 calc R U P C 1
C45 C 0.0624(4) 0.9251(4) 0.1547(4) 0.0426(10) Uani 0.79 1 d D . P C 1
C46 C -0.0519(5) 0.7966(5) 0.4366(4) 0.0477(12) Uani 0.79 1 d D . P C 1
H46A H -0.0552 0.8240 0.4908 0.071 Uiso 0.79 1 calc R U P C 1
H46B H -0.0001 0.7449 0.4324 0.071 Uiso 0.79 1 calc R U P C 1
H46C H -0.1259 0.7704 0.4514 0.071 Uiso 0.79 1 calc R U P C 1
C47 C -0.0137(4) 1.1464(4) 0.2565(6) 0.0743(18) Uani 0.79 1 d D . P C 1
H47A H 0.0326 1.1612 0.2895 0.111 Uiso 0.79 1 calc R U P C 1
H47B H -0.0918 1.1533 0.2965 0.111 Uiso 0.79 1 calc R U P C 1
H47C H 0.0081 1.1909 0.1882 0.111 Uiso 0.79 1 calc R U P C 1
C48 C 0.1080(5) 0.9003(5) 0.0537(4) 0.0607(14) Uani 0.79 1 d D . P C 1
H48A H 0.1788 0.8700 0.0450 0.091 Uiso 0.79 1 calc R U P C 1
H48B H 0.1196 0.9593 -0.0019 0.091 Uiso 0.79 1 calc R U P C 1
H48C H 0.0549 0.8556 0.0532 0.091 Uiso 0.79 1 calc R U P C 1
C40B C 0.0347(15) 0.8507(5) 0.2297(9) 0.023(7) Uiso 0.21 1 d DG . P C 2
C41B C -0.0122(14) 0.8911(6) 0.3101(6) 0.026(6) Uiso 0.21 1 d DG . P C 2
C42B C -0.0260(9) 0.9897(7) 0.2911(7) 0.020(3) Uiso 0.21 1 d DG . P C 2
H42B H -0.0580 1.0173 0.3461 0.024 Uiso 0.21 1 calc R U P C 2
C43B C 0.0071(9) 1.0478(4) 0.1917(8) 0.024(3) Uiso 0.21 1 d DG . P C 2
C44B C 0.0539(9) 1.0074(6) 0.1113(6) 0.027(3) Uiso 0.21 1 d DG . P C 2
H44B H 0.0765 1.0471 0.0434 0.032 Uiso 0.21 1 calc R U P C 2
C45B C 0.0677(11) 0.9088(7) 0.1303(7) 0.013(4) Uiso 0.21 1 d DG . P C 2
C46B C -0.055(2) 0.8306(14) 0.4161(13) 0.043(6) Uiso 0.21 1 d D . P C 2
H46D H -0.0397 0.8640 0.4587 0.065 Uiso 0.21 1 calc R U P C 2
H46E H -0.0189 0.7693 0.4201 0.065 Uiso 0.21 1 calc R U P C 2
H46F H -0.1354 0.8182 0.4400 0.065 Uiso 0.21 1 calc R U P C 2
C47B C -0.0092(11) 1.1553(8) 0.1762(10) 0.029(3) Uiso 0.21 1 d D . P C 2
H47D H -0.0837 1.1649 0.2222 0.043 Uiso 0.21 1 calc R U P C 2
H47E H -0.0004 1.1856 0.1058 0.043 Uiso 0.21 1 calc R U P C 2
H47F H 0.0463 1.1845 0.1907 0.043 Uiso 0.21 1 calc R U P C 2
C48B C 0.1194(15) 0.8616(12) 0.0436(11) 0.029(4) Uiso 0.21 1 d D . P C 2
H48D H 0.0614 0.8453 0.0235 0.043 Uiso 0.21 1 calc R U P C 2
H48E H 0.1540 0.8029 0.0666 0.043 Uiso 0.21 1 calc R U P C 2
H48F H 0.1756 0.9066 -0.0145 0.043 Uiso 0.21 1 calc R U P C 2
C49 C 0.1853(3) 0.8761(3) 0.4444(3) 0.0359(9) Uani 0.79 1 d . U P A 1
O49 O 0.1232(2) 0.9240(2) 0.4869(2) 0.0498(7) Uani 0.79 1 d . . P A 1
C49B C 0.1910(13) 0.9107(9) 0.3997(13) 0.034(2) Uani 0.21 1 d D U P A 2
O49B O 0.1424(9) 0.9786(8) 0.4069(10) 0.054(3) Uani 0.21 1 d D . P A 2
C50 C 0.3290(3) 0.7946(3) 0.5063(3) 0.0489(8) Uani 1 1 d . . . . .
O50 O 0.3486(3) 0.8046(2) 0.5717(2) 0.0697(8) Uani 1 1 d . . . . .
C51 C 0.1544(3) 0.6965(3) 0.5091(3) 0.0489(8) Uani 1 1 d . . . . .
O51 O 0.0798(2) 0.6527(2) 0.57657(19) 0.0670(8) Uani 1 1 d . . . . .
C52 C 0.3724(3) 0.6475(3) 0.3994(3) 0.0317(8) Uani 0.79 1 d . . P A 1
O52 O 0.4136(3) 0.5771(2) 0.4053(3) 0.0491(7) Uani 0.79 1 d . . P A 1
C52B C 0.3244(13) 0.6568(8) 0.4618(14) 0.038(3) Uani 0.21 1 d D . P A 2
O52B O 0.3473(13) 0.5859(8) 0.5072(11) 0.064(4) Uani 0.21 1 d . . P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C50 1.982(3) . ?
Mo1 C51 1.988(3) . ?
Mo1 C49 2.003(4) . ?
Mo1 C52 2.101(4) . ?
Mo1 S1 2.6194(10) . ?
Mo1 S2 2.6235(9) . ?
Mo1 Sn1 2.9633(10) . ?
Sn1 S2 2.595(2) . ?
Sn1 S1 2.597(3) . ?
S1 C1 1.787(3) . ?
S2 C25 1.793(3) . ?
Mo2 C51 1.899(5) . ?
Mo2 C50 1.947(5) . ?
Mo2 C52B 2.027(10) . ?
Mo2 C49B 2.027(10) . ?
Mo2 S3 2.6219(17) . ?
Mo2 S4 2.6233(17) . ?
Mo2 Sn2 2.9542(19) . ?
Sn2 S4 2.594(3) . ?
Sn2 S3 2.596(3) . ?
S3 C1 1.814(11) . ?
S4 C25 1.787(9) . ?
C1 C6 1.401(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.387(4) . ?
C2 C7B 1.505(7) . ?
C2 C7 1.514(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C16 1.491(4) . ?
C7 C12 1.385(6) . ?
C7 C8 1.386(7) . ?
C8 C9 1.380(6) . ?
C8 C13 1.508(6) . ?
C9 C10 1.374(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(6) . ?
C10 C14 1.510(6) . ?
C11 C12 1.429(6) . ?
C11 H11 0.9500 . ?
C12 C15 1.495(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C8B C13B 1.482(14) . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B C14B 1.505(14) . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C15B 1.524(12) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C17 1.405(4) . ?
C16 C21 1.405(4) . ?
C17 C18 1.384(4) . ?
C17 C22 1.509(4) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 C23 1.505(5) . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.507(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.406(4) . ?
C25 C26 1.407(4) . ?
C26 C27 1.386(4) . ?
C26 C31 1.493(4) . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 C40B 1.465(6) . ?
C30 C40 1.494(5) . ?
C31 C36 1.402(4) . ?
C31 C32 1.409(4) . ?
C32 C33 1.389(4) . ?
C32 C37 1.504(4) . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 C38 1.506(4) . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.522(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.397(8) . ?
C40 C45 1.408(7) . ?
C41 C42 1.390(6) . ?
C41 C46 1.493(8) . ?
C42 C43 1.379(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(7) . ?
C43 C47 1.531(6) . ?
C44 C45 1.390(7) . ?
C44 H44 0.9500 . ?
C45 C48 1.525(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C40B C41B 1.3900 . ?
C40B C45B 1.3900 . ?
C41B C42B 1.3900 . ?
C41B C46B 1.472(15) . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B C47B 1.523(11) . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C48B 1.533(13) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 O49 1.150(5) . ?
C49B O49B 1.147(12) . ?
C50 O50 1.145(4) . ?
C51 O51 1.148(4) . ?
C52 O52 1.123(5) . ?
C52B O52B 1.155(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C50 Mo1 C51 87.36(14) . . ?
C50 Mo1 C49 77.90(17) . . ?
C51 Mo1 C49 77.65(17) . . ?
C50 Mo1 C52 90.68(16) . . ?
C51 Mo1 C52 88.28(17) . . ?
C49 Mo1 C52 162.16(18) . . ?
C50 Mo1 S1 101.53(13) . . ?
C51 Mo1 S1 170.75(12) . . ?
C49 Mo1 S1 106.48(14) . . ?
C52 Mo1 S1 89.09(13) . . ?
C50 Mo1 S2 169.40(13) . . ?
C51 Mo1 S2 102.77(12) . . ?
C49 Mo1 S2 107.06(14) . . ?
C52 Mo1 S2 86.56(12) . . ?
S1 Mo1 S2 68.22(8) . . ?
C50 Mo1 Sn1 122.03(11) . . ?
C51 Mo1 Sn1 122.10(12) . . ?
C49 Mo1 Sn1 64.26(13) . . ?
C52 Mo1 Sn1 133.46(12) . . ?
S1 Mo1 Sn1 55.02(7) . . ?
S2 Mo1 Sn1 54.96(5) . . ?
S2 Sn1 S1 68.98(6) . . ?
S2 Sn1 Mo1 55.85(3) . . ?
S1 Sn1 Mo1 55.74(3) . . ?
C1 S1 Sn1 118.66(13) . . ?
C1 S1 Mo1 116.52(14) . . ?
Sn1 S1 Mo1 69.23(5) . . ?
C25 S2 Sn1 119.44(13) . . ?
C25 S2 Mo1 118.50(13) . . ?
Sn1 S2 Mo1 69.19(5) . . ?
C51 Mo2 C50 91.0(2) . . ?
C51 Mo2 C52B 66.5(5) . . ?
C50 Mo2 C52B 70.1(5) . . ?
C51 Mo2 C49B 101.3(5) . . ?
C50 Mo2 C49B 98.0(5) . . ?
C52B Mo2 C49B 162.1(7) . . ?
C51 Mo2 S3 167.3(2) . . ?
C50 Mo2 S3 98.5(4) . . ?
C52B Mo2 S3 108.8(6) . . ?
C49B Mo2 S3 85.7(5) . . ?
C51 Mo2 S4 101.9(3) . . ?
C50 Mo2 S4 164.2(2) . . ?
C52B Mo2 S4 106.5(5) . . ?
C49B Mo2 S4 88.5(5) . . ?
S3 Mo2 S4 67.5(3) . . ?
C51 Mo2 Sn2 113.5(2) . . ?
C50 Mo2 Sn2 111.4(2) . . ?
C52B Mo2 Sn2 64.9(5) . . ?
C49B Mo2 Sn2 133.0(5) . . ?
S3 Mo2 Sn2 55.10(8) . . ?
S4 Mo2 Sn2 55.05(7) . . ?
S4 Sn2 S3 68.3(4) . . ?
S4 Sn2 Mo2 55.98(5) . . ?
S3 Sn2 Mo2 55.93(5) . . ?
C1 S3 Sn2 117.5(5) . . ?
C1 S3 Mo2 120.2(5) . . ?
Sn2 S3 Mo2 68.97(8) . . ?
C25 S4 Sn2 116.4(4) . . ?
C25 S4 Mo2 120.8(4) . . ?
Sn2 S4 Mo2 68.97(7) . . ?
C6 C1 C2 120.1(2) . . ?
C6 C1 S1 124.3(2) . . ?
C2 C1 S1 115.6(2) . . ?
C6 C1 S3 112.4(3) . . ?
C2 C1 S3 127.6(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7B 121.4(5) . . ?
C1 C2 C7B 117.5(4) . . ?
C3 C2 C7 116.6(3) . . ?
C1 C2 C7 123.4(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C16 117.0(3) . . ?
C1 C6 C16 124.4(2) . . ?
C12 C7 C8 120.1(4) . . ?
C12 C7 C2 120.3(4) . . ?
C8 C7 C2 119.5(4) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 C13 119.0(4) . . ?
C7 C8 C13 120.6(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 C14 121.7(5) . . ?
C9 C10 C14 119.7(5) . . ?
C10 C11 C12 121.6(5) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 117.9(4) . . ?
C7 C12 C15 120.8(4) . . ?
C11 C12 C15 121.3(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B C2 117.4(6) . . ?
C12B C7B C2 122.3(6) . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B C13B 118.4(9) . . ?
C7B C8B C13B 121.5(9) . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B C14B 120.4(9) . . ?
C11B C10B C14B 119.6(9) . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B C15B 119.8(7) . . ?
C7B C12B C15B 120.2(7) . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10B C14B H14D 109.5 . . ?
C10B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C10B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 C6 120.1(3) . . ?
C21 C16 C6 120.2(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 C22 120.5(3) . . ?
C16 C17 C22 120.0(3) . . ?
C17 C18 C19 122.2(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C23 121.7(3) . . ?
C18 C19 C23 120.8(3) . . ?
C19 C20 C21 122.8(3) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 118.9(3) . . ?
C20 C21 C24 120.7(3) . . ?
C16 C21 C24 120.2(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.2(2) . . ?
C30 C25 S4 112.6(3) . . ?
C26 C25 S4 127.2(3) . . ?
C30 C25 S2 124.8(2) . . ?
C26 C25 S2 114.9(2) . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 C31 116.9(2) . . ?
C25 C26 C31 124.3(2) . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 119.0(3) . . ?
C29 C30 C40B 115.4(8) . . ?
C25 C30 C40B 125.3(8) . . ?
C29 C30 C40 119.2(3) . . ?
C25 C30 C40 121.8(3) . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 C26 119.4(2) . . ?
C32 C31 C26 121.2(2) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 C37 119.5(2) . . ?
C31 C32 C37 121.0(2) . . ?
C34 C33 C32 122.0(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 117.6(3) . . ?
C33 C34 C38 120.8(3) . . ?
C35 C34 C38 121.5(3) . . ?
C36 C35 C34 122.4(3) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 C39 120.0(3) . . ?
C31 C36 C39 120.7(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 118.6(4) . . ?
C41 C40 C30 119.2(5) . . ?
C45 C40 C30 122.1(6) . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 C46 119.1(5) . . ?
C40 C41 C46 121.0(4) . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 118.7(4) . . ?
C44 C43 C47 123.3(5) . . ?
C42 C43 C47 117.9(5) . . ?
C43 C44 C45 121.5(4) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C40 119.7(5) . . ?
C44 C45 C48 121.1(5) . . ?
C40 C45 C48 119.2(5) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41B C40B C45B 120.0 . . ?
C41B C40B C30 121.6(7) . . ?
C45B C40B C30 118.4(7) . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B C46B 121.2(10) . . ?
C42B C41B C46B 118.7(10) . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B C47B 122.7(8) . . ?
C42B C43B C47B 117.3(8) . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B C40B 120.0 . . ?
C44B C45B C48B 121.5(9) . . ?
C40B C45B C48B 118.5(9) . . ?
C41B C46B H46D 109.5 . . ?
C41B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C41B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43B C47B H47D 109.5 . . ?
C43B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C43B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O49 C49 Mo1 168.4(4) . . ?
O49B C49B Mo2 172.4(15) . . ?
O50 C50 Mo2 169.8(4) . . ?
O50 C50 Mo1 176.8(3) . . ?
O51 C51 Mo2 170.6(4) . . ?
O51 C51 Mo1 176.3(3) . . ?
O52 C52 Mo1 175.9(4) . . ?
O52B C52B Mo2 169.5(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 S1 C1 C6 -8.9(3) . . . . ?
Mo1 S1 C1 C6 -88.6(3) . . . . ?
Sn1 S1 C1 C2 174.75(18) . . . . ?
Mo1 S1 C1 C2 95.0(2) . . . . ?
Sn1 S1 C1 S3 11.6(15) . . . . ?
Mo1 S1 C1 S3 -68.1(15) . . . . ?
Sn2 S3 C1 C6 -176.6(3) . . . . ?
Mo2 S3 C1 C6 -96.2(4) . . . . ?
Sn2 S3 C1 C2 2.4(5) . . . . ?
Mo2 S3 C1 C2 82.8(4) . . . . ?
Sn2 S3 C1 S1 21.6(13) . . . . ?
Mo2 S3 C1 S1 102.1(18) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
S1 C1 C2 C3 177.4(2) . . . . ?
S3 C1 C2 C3 -178.0(4) . . . . ?
C6 C1 C2 C7B -165.4(5) . . . . ?
S1 C1 C2 C7B 11.1(5) . . . . ?
S3 C1 C2 C7B 15.7(6) . . . . ?
C6 C1 C2 C7 173.4(3) . . . . ?
S1 C1 C2 C7 -10.1(4) . . . . ?
S3 C1 C2 C7 -5.5(5) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C7B C2 C3 C4 166.8(5) . . . . ?
C7 C2 C3 C4 -171.9(4) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C4 C5 C6 C16 -177.3(3) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
S1 C1 C6 C5 -178.1(3) . . . . ?
S3 C1 C6 C5 177.2(4) . . . . ?
C2 C1 C6 C16 176.2(3) . . . . ?
S1 C1 C6 C16 0.0(4) . . . . ?
S3 C1 C6 C16 -4.7(4) . . . . ?
C3 C2 C7 C12 -103.8(4) . . . . ?
C1 C2 C7 C12 83.5(4) . . . . ?
C7B C2 C7 C12 5.9(13) . . . . ?
C3 C2 C7 C8 72.9(4) . . . . ?
C1 C2 C7 C8 -99.8(4) . . . . ?
C7B C2 C7 C8 -177.5(15) . . . . ?
C12 C7 C8 C9 -3.4(6) . . . . ?
C2 C7 C8 C9 179.9(4) . . . . ?
C12 C7 C8 C13 177.1(4) . . . . ?
C2 C7 C8 C13 0.4(6) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C13 C8 C9 C10 -179.9(4) . . . . ?
C8 C9 C10 C11 2.4(6) . . . . ?
C8 C9 C10 C14 -178.5(4) . . . . ?
C9 C10 C11 C12 -2.5(6) . . . . ?
C14 C10 C11 C12 178.5(4) . . . . ?
C8 C7 C12 C11 3.2(5) . . . . ?
C2 C7 C12 C11 179.9(3) . . . . ?
C8 C7 C12 C15 -176.7(4) . . . . ?
C2 C7 C12 C15 0.0(5) . . . . ?
C10 C11 C12 C7 -0.3(6) . . . . ?
C10 C11 C12 C15 179.6(4) . . . . ?
C3 C2 C7B C8B 81.1(7) . . . . ?
C1 C2 C7B C8B -112.9(6) . . . . ?
C7 C2 C7B C8B 0.3(11) . . . . ?
C3 C2 C7B C12B -93.2(7) . . . . ?
C1 C2 C7B C12B 72.8(7) . . . . ?
C7 C2 C7B C12B -174.0(18) . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C2 C7B C8B C9B -174.4(8) . . . . ?
C12B C7B C8B C13B 178.3(12) . . . . ?
C2 C7B C8B C13B 3.8(12) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C13B C8B C9B C10B -178.3(11) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C8B C9B C10B C14B 179.8(13) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C14B C10B C11B C12B -179.8(13) . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C10B C11B C12B C15B -179.5(10) . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
C2 C7B C12B C11B 174.2(9) . . . . ?
C8B C7B C12B C15B 179.5(10) . . . . ?
C2 C7B C12B C15B -6.4(10) . . . . ?
C5 C6 C16 C17 94.0(4) . . . . ?
C1 C6 C16 C17 -84.2(4) . . . . ?
C5 C6 C16 C21 -77.4(4) . . . . ?
C1 C6 C16 C21 104.5(3) . . . . ?
C21 C16 C17 C18 2.3(4) . . . . ?
C6 C16 C17 C18 -169.1(2) . . . . ?
C21 C16 C17 C22 -179.5(3) . . . . ?
C6 C16 C17 C22 9.0(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C22 C17 C18 C19 -178.4(3) . . . . ?
C17 C18 C19 C20 -2.7(4) . . . . ?
C17 C18 C19 C23 174.3(3) . . . . ?
C18 C19 C20 C21 3.8(5) . . . . ?
C23 C19 C20 C21 -173.2(3) . . . . ?
C19 C20 C21 C16 -1.8(5) . . . . ?
C19 C20 C21 C24 174.5(3) . . . . ?
C17 C16 C21 C20 -1.4(4) . . . . ?
C6 C16 C21 C20 170.0(3) . . . . ?
C17 C16 C21 C24 -177.6(3) . . . . ?
C6 C16 C21 C24 -6.2(4) . . . . ?
Sn2 S4 C25 C30 176.6(2) . . . . ?
Mo2 S4 C25 C30 96.4(4) . . . . ?
Sn2 S4 C25 C26 -4.0(5) . . . . ?
Mo2 S4 C25 C26 -84.2(4) . . . . ?
Sn2 S4 C25 S2 -18.4(10) . . . . ?
Mo2 S4 C25 S2 -98.6(14) . . . . ?
Sn1 S2 C25 C30 6.9(3) . . . . ?
Mo1 S2 C25 C30 87.8(3) . . . . ?
Sn1 S2 C25 C26 -177.36(17) . . . . ?
Mo1 S2 C25 C26 -96.4(2) . . . . ?
Sn1 S2 C25 S4 -10.0(12) . . . . ?
Mo1 S2 C25 S4 70.9(13) . . . . ?
C30 C25 C26 C27 -2.2(4) . . . . ?
S4 C25 C26 C27 178.4(3) . . . . ?
S2 C25 C26 C27 -178.2(2) . . . . ?
C30 C25 C26 C31 177.9(2) . . . . ?
S4 C25 C26 C31 -1.5(5) . . . . ?
S2 C25 C26 C31 2.0(4) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C31 C26 C27 C28 -179.3(3) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C28 C29 C30 C25 -0.1(5) . . . . ?
C28 C29 C30 C40B 173.6(6) . . . . ?
C28 C29 C30 C40 -177.0(4) . . . . ?
C26 C25 C30 C29 1.9(4) . . . . ?
S4 C25 C30 C29 -178.7(3) . . . . ?
S2 C25 C30 C29 177.4(2) . . . . ?
C26 C25 C30 C40B -171.1(6) . . . . ?
S4 C25 C30 C40B 8.3(7) . . . . ?
S2 C25 C30 C40B 4.4(7) . . . . ?
C26 C25 C30 C40 178.7(4) . . . . ?
S4 C25 C30 C40 -1.9(5) . . . . ?
S2 C25 C30 C40 -5.8(5) . . . . ?
C27 C26 C31 C36 -71.6(4) . . . . ?
C25 C26 C31 C36 108.2(3) . . . . ?
C27 C26 C31 C32 101.6(3) . . . . ?
C25 C26 C31 C32 -78.5(3) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?
C26 C31 C32 C33 -172.3(2) . . . . ?
C36 C31 C32 C37 178.2(3) . . . . ?
C26 C31 C32 C37 4.9(4) . . . . ?
C31 C32 C33 C34 2.1(4) . . . . ?
C37 C32 C33 C34 -175.2(3) . . . . ?
C32 C33 C34 C35 -3.0(4) . . . . ?
C32 C33 C34 C38 173.6(3) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C38 C34 C35 C36 -175.6(3) . . . . ?
C34 C35 C36 C31 1.9(5) . . . . ?
C34 C35 C36 C39 -179.5(3) . . . . ?
C32 C31 C36 C35 -2.9(4) . . . . ?
C26 C31 C36 C35 170.5(3) . . . . ?
C32 C31 C36 C39 178.6(3) . . . . ?
C26 C31 C36 C39 -8.0(4) . . . . ?
C29 C30 C40 C41 84.5(6) . . . . ?
C25 C30 C40 C41 -92.3(4) . . . . ?
C40B C30 C40 C41 152(6) . . . . ?
C29 C30 C40 C45 -90.4(5) . . . . ?
C25 C30 C40 C45 92.8(5) . . . . ?
C40B C30 C40 C45 -22(5) . . . . ?
C45 C40 C41 C42 -4.8(6) . . . . ?
C30 C40 C41 C42 -179.9(5) . . . . ?
C45 C40 C41 C46 175.2(5) . . . . ?
C30 C40 C41 C46 0.2(7) . . . . ?
C40 C41 C42 C43 4.1(6) . . . . ?
C46 C41 C42 C43 -175.9(5) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
C41 C42 C43 C47 -179.6(4) . . . . ?
C42 C43 C44 C45 -2.6(6) . . . . ?
C47 C43 C44 C45 176.6(4) . . . . ?
C43 C44 C45 C40 1.8(6) . . . . ?
C43 C44 C45 C48 179.6(5) . . . . ?
C41 C40 C45 C44 2.0(6) . . . . ?
C30 C40 C45 C44 176.9(5) . . . . ?
C41 C40 C45 C48 -175.9(5) . . . . ?
C30 C40 C45 C48 -1.0(7) . . . . ?
C29 C30 C40B C41B 90.4(8) . . . . ?
C25 C30 C40B C41B -96.4(9) . . . . ?
C40 C30 C40B C41B -26(5) . . . . ?
C29 C30 C40B C45B -87.9(9) . . . . ?
C25 C30 C40B C45B 85.3(10) . . . . ?
C40 C30 C40B C45B 156(6) . . . . ?
C45B C40B C41B C42B 0.0 . . . . ?
C30 C40B C41B C42B -178.3(15) . . . . ?
C45B C40B C41B C46B 175.7(18) . . . . ?
C30 C40B C41B C46B -2.7(15) . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C46B C41B C42B C43B -175.8(17) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C41B C42B C43B C47B -179.3(11) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C47B C43B C44B C45B 179.3(12) . . . . ?
C43B C44B C45B C40B 0.0 . . . . ?
C43B C44B C45B C48B -179.8(13) . . . . ?
C41B C40B C45B C44B 0.0 . . . . ?
C30 C40B C45B C44B 178.4(14) . . . . ?
C41B C40B C45B C48B 179.8(13) . . . . ?
C30 C40B C45B C48B -1.8(13) . . . . ?
C50 Mo2 C51 Mo1 -93.8(12) . . . . ?
C52B Mo2 C51 Mo1 -26.1(12) . . . . ?
C49B Mo2 C51 Mo1 167.8(14) . . . . ?
S3 Mo2 C51 Mo1 44.7(15) . . . . ?
S4 Mo2 C51 Mo1 76.9(11) . . . . ?
Sn2 Mo2 C51 Mo1 20.1(10) . . . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.070

_shelxl_version_number           2012-9




_database_code_depnum_ccdc_archive 'CCDC 984314'
